material

V5Sb4

ID:

mp-30536

DOI:

10.17188/1204935


Tags: Vanadium antimonide (5/4)

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
-0.139 eV

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

Energy Above Hull / Atom
0.024 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
7.31 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/m [87]
Hall
-I 4
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]
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.002 272.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.006 238.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.007 340.7
Ni (mp-23) <1 1 1> <1 0 0> 0.007 170.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.009 340.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.012 306.6
Al (mp-134) <1 1 1> <1 0 0> 0.020 170.3
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.046 306.6
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.050 144.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.051 170.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.052 340.7
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.057 238.5
BN (mp-984) <0 0 1> <1 1 0> 0.057 289.1
C (mp-48) <0 0 1> <1 0 0> 0.060 170.3
PbS (mp-21276) <1 1 0> <1 0 0> 0.060 102.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.060 272.6
MgO (mp-1265) <1 1 0> <1 0 0> 0.063 102.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.064 170.3
Cu (mp-30) <1 1 0> <1 0 0> 0.067 204.4
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.068 144.5
CdSe (mp-2691) <1 0 0> <1 1 0> 0.071 192.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.074 192.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.085 192.7
GaP (mp-2490) <1 0 0> <1 1 0> 0.091 240.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.100 170.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.101 170.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.103 136.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.108 238.5
Si (mp-149) <1 0 0> <1 1 0> 0.111 240.9
CdS (mp-672) <1 0 0> <1 0 0> 0.115 204.4
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.116 240.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.119 192.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.120 306.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.122 240.9
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.125 240.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.126 192.7
ZnO (mp-2133) <1 0 0> <1 0 1> 0.131 103.6
InAs (mp-20305) <1 0 0> <1 1 0> 0.131 192.7
BN (mp-984) <1 0 0> <1 0 0> 0.132 306.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.134 238.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.140 68.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.142 272.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.143 238.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.158 170.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.160 238.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.161 306.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.162 306.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.174 170.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.178 192.7
AlN (mp-661) <0 0 1> <1 1 0> 0.179 337.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 55 55 0 0 0
55 137 86 -2 0 -0
55 86 137 2 0 0
-0 -2 2 69 -0 0
0 0 0 -0 73 0
0 -0 0 0 -0 73
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.1 -2.1 0 0 0
-2.1 12.7 -7.2 0.7 0 0
-2.1 -7.2 12.7 -0.7 0 0
0 0.7 -0.7 14.5 0 0
0 0 0 0 13.6 0
0 0 0 0 0 13.6
Shear Modulus GV
58 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
0.94
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: V_pv Sb
Final Energy/Atom
-7.0154 eV
Corrected Energy
-63.1390 eV
-63.1390 eV = -63.1390 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164410
  • 52332

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)