material

V3Ga

ID:

mp-22568

DOI:

10.17188/1198793


Tags: Gallium vanadium (1/3)

Material Details

Final Magnetic Moment
1.360 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
-0.175 eV

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

Energy Above Hull / Atom
0.000 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
6.73 g/cm3

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

Decomposes To
Stable
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
Cu (mp-30) <1 1 1> <1 1 1> 0.004 158.9
C (mp-66) <1 0 0> <1 0 0> 0.005 114.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.008 229.4
Ni (mp-23) <1 1 1> <1 1 1> 0.011 278.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.016 114.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.020 292.0
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.021 158.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.021 129.8
Ag (mp-124) <1 1 1> <1 1 1> 0.028 119.2
Ag (mp-124) <1 1 0> <1 1 0> 0.029 97.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.034 158.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.035 119.2
C (mp-48) <0 0 1> <1 0 0> 0.044 183.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.045 160.6
Te2W (mp-22693) <1 1 1> <1 1 0> 0.047 227.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.053 158.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.058 158.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.059 206.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.059 129.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.060 158.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.063 114.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.066 229.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.072 259.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.075 206.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.089 114.7
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.094 278.1
Au (mp-81) <1 1 1> <1 1 1> 0.096 119.2
Au (mp-81) <1 1 0> <1 1 0> 0.098 97.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.108 275.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.112 206.5
GaN (mp-804) <1 1 0> <1 1 0> 0.115 259.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.123 206.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.135 91.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.135 227.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.136 259.5
C (mp-48) <1 0 0> <1 1 0> 0.138 324.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.139 129.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.149 356.9
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.151 278.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.151 114.7
BN (mp-984) <0 0 1> <1 0 0> 0.154 114.7
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.156 206.5
Mg (mp-153) <1 0 0> <1 0 0> 0.156 183.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.163 114.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.163 114.7
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.170 278.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.187 344.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.190 367.1
CdS (mp-672) <1 1 1> <1 0 0> 0.191 206.5
AlN (mp-661) <1 1 1> <1 0 0> 0.198 114.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 120 120 0 0 0
120 264 120 0 0 0
120 120 264 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.7 -1.7 0 0 0
-1.7 5.3 -1.7 0 0 0
-1.7 -1.7 5.3 0 0 0
0 0 0 41.9 0 0
0 0 0 0 41.9 0
0 0 0 0 0 41.9
Shear Modulus GV
43 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
1.60
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Ga_d
Final Energy/Atom
-7.7410 eV
Corrected Energy
-61.9282 eV
-61.9282 eV = -61.9282 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 635616
  • 635617
  • 635619
  • 635624
  • 635625
  • 635626
  • 635628
  • 635631
  • 635634
  • 635603
  • 635604
  • 104021
  • 635636
  • 635607
  • 104020
  • 635610
  • 635643
  • 635646
  • 635605

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)