material

YOF

ID:

mp-3637

DOI:

10.17188/1207168


Tags: Yttrium oxyfluoride

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
-4.244 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
5.06 g/cm3

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

Decomposes To
Stable
Band Gap
4.930 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 14282 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 318.5
BN (mp-984) <0 0 1> <0 0 1> 0.001 38.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 242.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 38.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 38.2
Mg (mp-153) <0 0 1> <0 0 1> 0.016 114.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.017 203.9
BN (mp-984) <1 0 1> <0 0 1> 0.020 140.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.025 203.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.033 267.6
C (mp-66) <1 1 1> <0 0 1> 0.037 89.2
Te2W (mp-22693) <1 0 0> <1 0 0> 0.043 294.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.046 114.7
Ag (mp-124) <1 1 1> <0 0 1> 0.048 89.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.049 89.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.052 305.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.053 242.1
Ni (mp-23) <1 1 0> <1 0 1> 0.056 298.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.057 51.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.060 12.7
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.060 128.0
Ge (mp-32) <1 0 0> <0 0 1> 0.061 267.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.063 101.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.063 305.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.064 220.5
C (mp-48) <1 1 0> <0 0 1> 0.075 267.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.076 140.2
AlN (mp-661) <1 0 1> <0 0 1> 0.085 305.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.089 305.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.092 203.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.114 267.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.115 305.8
AlN (mp-661) <1 0 0> <0 0 1> 0.117 344.0
CdS (mp-672) <1 0 1> <1 0 0> 0.118 294.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.124 220.5
Au (mp-81) <1 1 1> <0 0 1> 0.125 89.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.134 73.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.135 331.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.135 203.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.136 318.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.140 73.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.143 178.4
C (mp-48) <1 0 1> <0 0 1> 0.156 242.1
InP (mp-20351) <1 1 1> <0 0 1> 0.159 242.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.160 267.6
GaN (mp-804) <0 0 1> <0 0 1> 0.162 114.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.168 51.0
Cu (mp-30) <1 1 1> <0 0 1> 0.168 89.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 96 93 25 0 0
96 220 93 -25 0 0
93 93 184 0 0 0
25 -25 0 75 0 0
0 0 0 0 75 25
0 0 0 0 25 62
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.4 -2.3 -3.1 0 0
-2.4 6.9 -2.3 3.1 0 0
-2.3 -2.3 7.7 0 0 0
-3.1 3.1 0 15.5 0 0
0 0 0 0 15.5 -6.2
0 0 0 0 -6.2 18.6
Shear Modulus GV
65 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.49 0.00 -0.00
0.00 3.49 0.00
-0.00 0.00 3.23
Dielectric Tensor εij (total)
14.84 0.00 -0.00
0.00 14.84 0.00
-0.00 0.00 14.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.41
Polycrystalline dielectric constant εpoly
(total)
14.68
Refractive Index n
1.85
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmOF (mp-9488) 0.0282 0.000 3
HoOF (mp-1072114) 0.0125 0.000 3
DyOF (mp-1072208) 0.0149 0.000 3
TbOF (mp-14093) 0.0155 0.000 3
GdOF (mp-753721) 0.0317 0.000 3
PbF2 (mp-685150) 0.4954 0.003 2
LiO2 (mp-1097725) 0.5138 0.667 2
Rb2Pd (mp-1062711) 0.5102 0.099 2
ThN2 (mp-1072204) 0.5059 0.624 2
CeSe2 (mp-1080348) 0.4451 0.014 2
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Y_sv O F
Final Energy/Atom
-8.2881 eV
Corrected Energy
-51.1329 eV
-51.1329 eV = -49.7283 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 184004
  • 30623
  • 14282
Submitted by
User remarks:
  • Yttrium oxyfluoride

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)