material

VBiO4

ID:

mp-25122

DOI:

10.17188/1200510


Tags: Bismuth vanadate - HT Bismuth vanadate

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
Unknown
Formation Energy / Atom
-2.152 eV

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

Energy Above Hull / Atom
0.016 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
6.81 g/cm3

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

Decomposes To
VBiO4
Band Gap
2.259 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/a [88]
Hall
I 4bw 1bw
Point Group
4/m
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 215.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.001 242.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.005 349.9
Mg (mp-153) <1 1 1> <0 0 1> 0.008 242.2
C (mp-48) <1 1 1> <1 0 0> 0.014 304.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.015 242.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 107.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.017 349.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.033 349.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.040 134.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.042 182.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.047 199.7
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.049 270.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.050 134.6
C (mp-66) <1 0 0> <0 0 1> 0.050 215.3
C (mp-48) <1 0 0> <1 1 0> 0.059 172.2
C (mp-48) <1 0 1> <1 1 0> 0.062 258.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.065 182.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.066 304.4
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.069 215.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.069 242.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.075 215.3
BN (mp-984) <0 0 1> <0 0 1> 0.077 242.2
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.084 215.3
Mg (mp-153) <1 0 0> <1 0 1> 0.084 66.6
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.090 270.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.097 66.6
Si (mp-149) <1 0 0> <0 0 1> 0.098 242.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.105 242.2
Ge (mp-32) <1 0 0> <0 0 1> 0.107 134.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.107 258.3
GaN (mp-804) <1 0 0> <1 0 1> 0.109 66.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.116 53.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.131 323.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.131 215.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.134 107.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.144 107.7
C (mp-48) <0 0 1> <0 0 1> 0.146 296.1
Mg (mp-153) <1 1 0> <1 0 1> 0.148 199.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.153 349.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.162 182.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.167 349.9
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.167 199.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.171 26.9
Te2W (mp-22693) <1 0 1> <1 0 1> 0.172 199.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.175 215.3
CdS (mp-672) <0 0 1> <0 0 1> 0.179 296.1
BN (mp-984) <1 1 1> <1 0 0> 0.184 304.4
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.186 304.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.190 349.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 115 92 0 0 -18
115 198 92 0 0 18
92 92 166 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
-18 18 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
9.2 -4.5 -2.6 0 0 3.8
-4.5 9.2 -2.6 0 0 -3.8
-2.6 -2.6 8.9 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
3.8 -3.8 0 0 0 17.8
Shear Modulus GV
47 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
42
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv Bi
Final Energy/Atom
-6.8536 eV
Corrected Energy
-91.2253 eV
-91.2253 eV = -82.2430 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100601
  • 62706
  • 62707

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)