material

Sr2VO4

ID:

mp-18972

DOI:

10.17188/1193747


Tags: Distrontium vanadate(IV) Distrontium vanadium(IV) oxide

Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.967 eV

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

Energy Above Hull / Atom
0.025 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
5.06 g/cm3

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

Decomposes To
Sr3V2O7 + SrO
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 132.8
Cu (mp-30) <1 0 0> <0 0 1> 0.006 118.1
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.010 155.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.013 132.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.014 132.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.020 280.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.021 132.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.024 280.4
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.027 214.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.028 280.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.034 132.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.041 70.1
AlN (mp-661) <0 0 1> <0 0 1> 0.046 162.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.054 147.6
C (mp-48) <1 0 1> <0 0 1> 0.057 221.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.059 210.3
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.060 206.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.061 280.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.063 310.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.064 221.4
Ni (mp-23) <1 1 0> <1 0 0> 0.066 297.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.070 236.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.074 210.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.075 247.9
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.081 206.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.087 236.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.091 309.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.099 280.4
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.104 206.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.107 295.1
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.108 221.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.115 155.2
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.116 155.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.119 29.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.124 73.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.124 309.9
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.127 280.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.128 295.1
Si (mp-149) <1 0 0> <0 0 1> 0.128 29.5
CsI (mp-614603) <1 1 0> <1 0 1> 0.129 258.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.135 140.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.138 162.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.141 140.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.148 250.9
BN (mp-984) <1 1 0> <1 0 0> 0.156 99.1
Cu (mp-30) <1 1 1> <1 0 1> 0.162 206.9
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.164 324.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.166 191.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.175 221.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.179 295.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 49 74 0 0 0
49 290 74 0 0 0
74 74 206 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.3 -1.3 0 0 0
-0.3 3.8 -1.3 0 0 0
-1.3 -1.3 5.8 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.7
Shear Modulus GV
75 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2CoO4 (mp-555347) 0.1908 0.011 3
Sr2CoO4 (mp-18724) 0.1480 0.011 3
Sr2CrO4 (mp-18854) 0.0429 0.044 3
Sr2TcO4 (mp-1077918) 0.1586 0.000 3
Sr2RuO4 (mp-4596) 0.1467 0.000 3
Pr2AlNO3 (mp-1025277) 0.4090 0.071 4
Ce2AlNO3 (mp-1025275) 0.3104 0.102 4
Eu2AlNO3 (mp-1025206) 0.2023 0.121 4
Rb2Cr(BrCl)2 (mp-1025321) 0.4366 0.006 4
Nd2AlNO3 (mp-546679) 0.4334 0.077 4
SrLiLa3MnO8 (mp-767057) 0.5203 0.019 5
SrLiLa3MnO8 (mp-779988) 0.3856 0.025 5
SrLiLa7Fe3O16 (mp-779957) 0.6049 0.214 5
SrLiLa3FeO8 (mp-767455) 0.5428 0.010 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.3174 0.044 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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 Sr_sv
Final Energy/Atom
-6.9328 eV
Corrected Energy
-53.0209 eV
-53.0209 eV = -48.5298 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 72219
  • 71450
  • 69000
  • 69012
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User remarks:
  • Distrontium vanadium(IV) oxide

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)