material

VBiO4

ID:

mp-504878

DOI:

10.17188/1262110


Tags: High pressure experimental phase Clinobisvanite Bismuth vanadate - HT Bismuth vanadate

Material Details

Final Magnetic Moment
-0.001 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.147 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
6.80 g/cm3

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

Decomposes To
VBiO4
Band Gap
2.299 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
TePb (mp-19717) <1 0 0> <0 1 0> 0.005 215.4
GaP (mp-2490) <1 0 0> <0 1 0> 0.005 242.3
PbSe (mp-2201) <1 0 0> <0 1 0> 0.009 350.0
Mg (mp-153) <1 1 1> <0 1 0> 0.015 242.3
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.018 242.3
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.019 107.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.023 350.0
C (mp-48) <1 1 1> <1 0 0> 0.026 304.2
CdSe (mp-2691) <1 0 0> <0 1 0> 0.039 350.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.044 182.5
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.046 134.6
C (mp-48) <1 0 1> <0 0 1> 0.048 258.7
C (mp-66) <1 0 0> <0 1 0> 0.052 215.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.052 182.5
LiF (mp-1138) <1 0 0> <0 1 0> 0.056 134.6
C (mp-48) <1 0 0> <0 0 1> 0.056 172.5
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.057 271.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.058 199.6
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.062 242.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.064 296.1
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.066 215.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.070 296.1
Ni (mp-23) <1 1 0> <0 1 0> 0.078 296.1
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.079 215.4
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.090 271.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.092 304.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.104 215.4
Si (mp-149) <1 0 0> <0 1 0> 0.105 242.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.107 215.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.112 242.3
Ge (mp-32) <1 0 0> <0 1 0> 0.114 134.6
Mg (mp-153) <1 0 0> <1 1 0> 0.123 66.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.129 66.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.132 323.1
LaF3 (mp-905) <1 0 0> <0 1 0> 0.135 53.8
GaN (mp-804) <1 0 0> <1 1 0> 0.135 66.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.140 258.7
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.145 296.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.151 107.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.157 66.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.170 26.9
BN (mp-984) <1 1 1> <1 0 0> 0.171 304.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.175 350.0
Mg (mp-153) <1 1 0> <1 1 0> 0.179 199.6
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.180 107.7
Mg (mp-153) <0 0 1> <0 1 0> 0.183 350.0
CdS (mp-672) <0 0 1> <0 1 0> 0.189 296.1
InAs (mp-20305) <1 0 0> <0 1 0> 0.198 350.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.199 304.2
GaAs (mp-2534) <1 0 0> <0 1 0> 0.200 134.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 115 92 -0 0 -18
115 197 92 -0 -0 18
92 92 167 -0 -0 0
-0 -0 -0 42 0 -0
0 -0 -0 0 42 -0
-18 18 0 -0 -0 65
Compliance Tensor Sij (10-12Pa-1)
9.2 -4.5 -2.6 0 0 3.7
-4.5 9.2 -2.6 0 0 -3.7
-2.6 -2.6 8.9 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
3.7 -3.7 0 0 0 17.3
Shear Modulus GV
47 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
44 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdAsO4 (mp-753911) 0.0963 0.021 3
VBiO4 (mp-25122) 0.0766 0.016 3
SmAsO4 (mp-13530) 0.0782 0.020 3
NdAsO4 (mp-1095216) 0.1006 0.018 3
SmVO4 (mp-1095337) 0.0995 0.038 3
CaU(PO4)2 (mp-9360) 0.4682 0.000 4
KEu(MoO4)2 (mp-647282) 0.4760 0.404 4
CsPr(MoO4)2 (mp-649915) 0.4527 0.000 4
Cr2AgBiO8 (mp-565669) 0.2694 0.008 4
KEu(MoO4)2 (mp-566325) 0.4286 0.000 4
TlCl2 (mp-27205) 0.2117 0.000 2
TlBr2 (mp-27398) 0.3521 0.000 2
InI2 (mp-29312) 0.3463 0.000 2
InBr2 (mp-568108) 0.2817 0.000 2
GaCl2 (mp-568848) 0.2766 0.000 2
YZr5Si5PO24 (mp-532768) 0.5772 0.016 5
KCaNd(PO4)2 (mp-676934) 0.5251 0.000 5
Ca2YAs(WO6)2 (mp-562728) 0.5504 0.000 5
K2BiMoPO8 (mp-566924) 0.5755 0.000 5
K2BiPWO8 (mp-566769) 0.5830 0.001 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 Bi
Final Energy/Atom
-6.8533 eV
Corrected Energy
-91.2220 eV
-91.2220 eV = -82.2396 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
  • 100603
  • 100605
  • 100604
  • 33243
  • 100602
Submitted by
User remarks:
  • High pressure experimental phase
  • Clinobisvanite
  • Bismuth 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)