material

VBr2O

ID:

mp-32450

DOI:

10.17188/1206229

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-1.341 eV

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

Energy Above Hull / Atom
0.011 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
3.89 g/cm3

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

Decomposes To
VBrO + Br
Band Gap
0.733 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic
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]
GaN (mp-804) <1 1 1> <0 0 1> 0.000 122.2
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.004 75.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.006 74.3
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.008 222.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.010 222.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.012 297.2
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.014 74.3
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.021 226.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.021 222.9
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.023 75.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.023 326.0
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.024 222.9
GaN (mp-804) <1 0 0> <1 1 1> 0.028 151.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.034 122.2
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.041 285.2
GaN (mp-804) <1 1 0> <1 1 0> 0.041 148.6
GaP (mp-2490) <1 1 0> <0 1 0> 0.042 260.5
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.044 260.5
Mg (mp-153) <1 0 0> <1 1 0> 0.045 148.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.049 264.8
Mg (mp-153) <1 1 1> <0 0 1> 0.049 122.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.060 298.8
CdS (mp-672) <1 0 1> <1 1 1> 0.063 226.6
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.068 230.9
BN (mp-984) <1 0 1> <0 1 1> 0.070 269.2
C (mp-48) <1 1 0> <0 0 1> 0.070 230.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.084 135.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.094 230.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.097 298.8
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.099 260.5
Al (mp-134) <1 1 0> <0 0 1> 0.099 298.8
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.102 297.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.102 203.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.104 122.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.106 222.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.106 230.9
InP (mp-20351) <1 1 0> <1 1 0> 0.110 148.6
Ni (mp-23) <1 1 1> <0 0 1> 0.115 258.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.115 149.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.118 67.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.126 67.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.128 176.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.129 122.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.130 312.4
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.133 203.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.136 104.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.138 312.4
C (mp-48) <1 0 0> <0 0 1> 0.139 176.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.141 176.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.143 148.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 -0 2 0 0 0
-0 4 -2 0 0 0
2 -2 299 0 0 0
0 0 0 2 0 0
0 0 0 0 27 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
17.5 0.3 -0.1 0 0 0
0.3 270.8 1.7 0 0 0
-0.1 1.7 3.4 0 0 0
0 0 0 428.8 0 0
0 0 0 0 37.1 0
0 0 0 0 0 588.2
Shear Modulus GV
30 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
49.32
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbBr2O (mp-550070) 0.6750 0.000 3
OsCl2O (mp-29133) 0.5497 0.000 3
NbCl2O (mp-1025567) 0.6716 0.000 3
RuCl2O (mp-29132) 0.4879 0.000 3
VCl2O (mp-540793) 0.4497 0.094 3
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 Br
Final Energy/Atom
-5.0648 eV
Corrected Energy
-22.6435 eV
-22.6435 eV = -20.2592 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24381
Submitted by
User remarks:
  • High pressure experimental phase
  • Vanadium(IV) oxide dibromide

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)