material

YVO4

ID:

mp-19133

DOI:

10.17188/1193956


Tags: Wakefieldite-(Y) Yttrium vanadate Yttrium vanadate (1/1/4) Yttrium vanadate(V) High pressure experimental phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-3.205 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.07 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.971 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 2504 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <0 0 1> 0.001 209.0
Cu (mp-30) <1 0 0> <0 0 1> 0.001 52.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 261.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.008 209.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.028 230.1
Te2W (mp-22693) <1 0 0> <1 1 0> 0.032 195.3
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.034 278.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.036 261.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.036 278.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.054 261.2
AlN (mp-661) <1 0 1> <1 1 1> 0.055 250.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.057 138.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.058 261.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.060 261.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.064 209.0
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.076 208.9
CdS (mp-672) <1 0 0> <1 1 0> 0.084 260.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.089 261.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.093 208.9
CdS (mp-672) <1 1 1> <1 0 1> 0.096 208.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.105 261.2
Mg (mp-153) <0 0 1> <1 0 0> 0.106 184.1
InP (mp-20351) <1 1 1> <1 0 0> 0.106 184.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.110 325.4
BN (mp-984) <1 0 0> <0 0 1> 0.112 156.7
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.115 278.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.115 184.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.117 156.7
AlN (mp-661) <1 0 0> <0 0 1> 0.119 156.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.119 184.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.120 184.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.122 261.2
Al (mp-134) <1 0 0> <0 0 1> 0.123 209.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.125 261.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.126 104.5
BN (mp-984) <0 0 1> <0 0 1> 0.132 261.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.142 276.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.145 261.2
Te2W (mp-22693) <1 1 1> <1 0 0> 0.154 230.1
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.162 195.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.163 260.4
Ge (mp-32) <1 0 0> <0 0 1> 0.164 261.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.175 261.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.186 322.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.209 184.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.210 184.1
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.222 65.1
Mg (mp-153) <1 0 1> <1 0 0> 0.230 230.1
GaN (mp-804) <1 0 1> <1 0 0> 0.231 230.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.243 250.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 81 81 0 0 0
81 221 45 0 0 0
81 45 221 0 0 0
0 0 0 18 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.3 -1.3 0 0 0
-1.3 5.1 -0.6 0 0 0
-1.3 -0.6 5.1 0 0 0
0 0 0 55.5 0 0
0 0 0 0 23.5 0
0 0 0 0 0 23.5
Shear Modulus GV
55 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
2.00
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
DyVO4 (mp-18784) 0.0117 0.000 3
TmCrO4 (mp-24908) 0.0456 0.000 3
TbVO4 (mp-19121) 0.0199 0.000 3
ErCrO4 (mp-19240) 0.0398 0.000 3
HoVO4 (mp-18734) 0.0409 0.000 3
CaU(PO4)2 (mp-9360) 0.5113 0.000 4
NdTl(MoO4)2 (mp-604498) 0.5461 0.000 4
RbPr(MoO4)2 (mp-565901) 0.5419 0.000 4
PrTl(MoO4)2 (mp-19579) 0.5399 0.000 4
SmTl(MoO4)2 (mp-19640) 0.5502 0.010 4
TlCl2 (mp-27205) 0.5788 0.000 2
TlBr2 (mp-27398) 0.5128 0.000 2
InI2 (mp-29312) 0.4944 0.000 2
InBr2 (mp-568108) 0.5025 0.000 2
GaCl2 (mp-568848) 0.5271 0.000 2
DyZr9Si9PO40 (mp-686636) 0.4055 0.011 5
YZr5Si5PO24 (mp-532768) 0.4333 0.016 5
KCaNd(PO4)2 (mp-676934) 0.5280 0.000 5
YbZr7Si7PO32 (mp-690946) 0.4415 0.017 5
ErZr11Si11PO48 (mp-690951) 0.3792 0.009 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Recently, we developed a hydrothermal route to synthesize Eu3+/YVO4 nanoparticles using an oleate-modified nucleation and growth process [25]. In the present study, we synthesized highly crystalline a [...]
The Li-doped and Li-undoped YVO4:Eu3+ thin films were grown by the pulsed laser deposition method by using a KrF excimer laser with a wavelength of 248nm. The laser fluence was approximately 3.5J/cm [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition YVO4.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv Y_sv
Final Energy/Atom
-8.3393 eV
Corrected Energy
-109.0536 eV
-109.0536 eV = -100.0713 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 78074
  • 36060
  • 26894
  • 174549
  • 107638
  • 15604
  • 2504
  • 246709
  • 246708
Submitted by
User remarks:
  • Wakefieldite-(Y)
  • Yttrium vanadate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)