material

VSb2

ID:

mp-2851

DOI:

10.17188/1202602


Tags: Vanadium antimonide (1/1) Vanadium antimonide (1/2)

Material Details

Final Magnetic Moment
0.820 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
-0.066 eV

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

Energy Above Hull / Atom
0.032 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
7.99 g/cm3

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

Decomposes To
V3Sb + Sb
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/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 349.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.007 218.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.007 349.1
Au (mp-81) <1 0 0> <0 0 1> 0.009 87.3
C (mp-66) <1 0 0> <0 0 1> 0.016 218.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.020 349.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.035 185.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 218.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.038 43.6
Ni (mp-23) <1 1 0> <1 0 0> 0.041 296.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.047 314.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.047 52.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.049 185.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.054 43.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.054 185.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.056 43.6
Ag (mp-124) <1 0 0> <0 0 1> 0.056 87.3
Ni (mp-23) <1 1 1> <1 0 1> 0.062 171.7
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.071 314.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.072 222.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.073 305.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.074 218.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.074 305.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.076 43.6
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.088 305.5
GaN (mp-804) <1 1 1> <1 0 0> 0.088 185.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.089 333.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.099 174.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.106 314.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.117 43.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.117 272.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.117 185.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.119 218.2
AlN (mp-661) <0 0 1> <1 1 0> 0.119 314.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.130 349.1
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.140 157.2
CdS (mp-672) <1 0 0> <1 1 0> 0.149 261.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.156 349.1
BN (mp-984) <0 0 1> <1 0 1> 0.158 286.2
C (mp-48) <1 0 0> <1 1 1> 0.171 136.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.172 286.2
GaN (mp-804) <1 1 0> <1 0 0> 0.179 148.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.180 349.1
Ni (mp-23) <1 0 0> <0 0 1> 0.183 218.2
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.186 204.5
InP (mp-20351) <1 0 0> <0 0 1> 0.213 174.6
CsI (mp-614603) <1 0 0> <1 1 0> 0.227 314.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.248 37.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.249 349.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.251 209.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 55 55 -0 0 0
55 213 38 0 0 -0
55 38 213 0 0 0
-0 0 0 71 -0 0
0 0 0 -0 25 -0
0 -0 0 0 -0 25
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.6 -1.6 0 0 0
-1.6 5.2 -0.5 0 0 0
-1.6 -0.5 5.2 0 0 0
0 0 0 14.1 0 0
0 0 0 0 40 0
0 0 0 0 0 40
Shear Modulus GV
54 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.56
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: V_pv Sb
Final Energy/Atom
-5.8410 eV
Corrected Energy
-35.0458 eV
-35.0458 eV = -35.0458 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651721
  • 52331
  • 76407

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)