material

TaV2

ID:

mp-567276

DOI:

10.17188/1273782


Tags: Tantalum vanadium (1/2)

Material Details

Final Magnetic Moment
0.146 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
-0.108 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
10.34 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 216.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 264.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 216.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 264.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 88.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.006 88.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.008 152.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.009 254.6
C (mp-66) <1 0 0> <1 0 0> 0.013 50.9
C (mp-66) <1 1 0> <1 1 0> 0.013 72.0
C (mp-66) <1 1 1> <1 1 1> 0.013 88.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.015 203.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.017 216.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.019 216.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.024 216.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.031 288.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.045 254.6
AlN (mp-661) <0 0 1> <1 1 1> 0.049 264.6
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.063 152.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.070 254.6
Ge (mp-32) <1 1 1> <1 1 0> 0.079 288.1
AlN (mp-661) <1 1 0> <1 1 0> 0.108 216.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.110 88.2
GaAs (mp-2534) <1 1 1> <1 1 0> 0.111 288.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.114 216.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.114 264.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.135 288.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.144 288.1
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.149 288.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.161 216.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.161 264.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.178 216.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.189 254.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.222 288.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.233 216.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.233 264.6
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.239 288.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.239 254.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.247 254.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.248 216.1
C (mp-48) <1 0 0> <1 1 0> 0.251 288.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.251 254.6
Al (mp-134) <1 1 1> <1 0 0> 0.278 254.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.283 216.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.284 152.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.286 288.1
CdS (mp-672) <0 0 1> <1 0 0> 0.290 152.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.297 254.6
BN (mp-984) <1 1 0> <1 1 1> 0.300 264.6
BN (mp-984) <1 0 0> <1 0 0> 0.300 152.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 175 175 0 0 0
175 253 175 0 0 0
175 175 253 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
9.1 -3.7 -3.7 0 0 0
-3.7 9.1 -3.7 0 0 0
-3.7 -3.7 9.1 0 0 0
0 0 0 25.2 0 0
0 0 0 0 25.2 0
0 0 0 0 0 25.2
Shear Modulus GV
39 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ta_pv V_pv
Final Energy/Atom
-10.1112 eV
Corrected Energy
-60.6672 eV
-60.6672 eV = -60.6672 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106121

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)