material

TaCr2

ID:

mp-570963

DOI:

10.17188/1276026


Tags: Chromium tantalum (2/1) - HT

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
Non-magnetic
Formation Energy / Atom
-0.112 eV

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

Energy Above Hull / Atom
0.012 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
11.31 g/cm3

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

Decomposes To
TaCr2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 62.4
Ag (mp-124) <1 1 1> <0 0 1> 0.002 270.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.009 276.1
Al (mp-134) <1 1 0> <1 0 0> 0.015 276.1
Au (mp-81) <1 1 1> <0 0 1> 0.017 270.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.018 197.2
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.039 285.6
GaN (mp-804) <0 0 1> <0 0 1> 0.039 62.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.041 270.2
Cu (mp-30) <1 1 1> <0 0 1> 0.043 270.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.046 205.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.053 205.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.058 136.6
BN (mp-984) <1 1 1> <1 0 0> 0.067 236.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.071 157.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.083 270.2
ZnO (mp-2133) <1 0 1> <1 0 1> 0.084 178.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.100 197.2
InSb (mp-20012) <1 1 0> <1 0 1> 0.117 312.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.117 197.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.126 62.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.127 312.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.127 62.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.127 270.2
ZnO (mp-2133) <1 1 1> <1 1 1> 0.129 285.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.132 228.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.132 197.2
Al (mp-134) <1 0 0> <1 0 0> 0.145 197.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.146 311.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.162 228.6
C (mp-66) <1 0 0> <0 0 1> 0.170 228.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.170 157.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.170 273.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.179 270.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.180 68.3
SiC (mp-11714) <1 0 0> <1 0 1> 0.221 312.1
Ge (mp-32) <1 0 0> <1 0 0> 0.223 197.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.231 197.2
AlN (mp-661) <1 0 1> <0 0 1> 0.237 270.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.242 83.1
BN (mp-984) <1 1 0> <0 0 1> 0.244 270.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.249 315.6
InP (mp-20351) <1 1 1> <0 0 1> 0.249 62.4
BN (mp-984) <0 0 1> <0 0 1> 0.251 145.5
Mg (mp-153) <0 0 1> <0 0 1> 0.254 62.4
C (mp-48) <0 0 1> <0 0 1> 0.255 20.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.275 270.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.287 83.1
MgO (mp-1265) <1 0 0> <1 1 1> 0.294 71.4
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.300 285.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
366 186 175 0 0 0
186 366 175 -0 0 0
175 175 383 0 0 0
0 -0 0 78 0 -0
0 0 0 0 78 -0
0 0 0 -0 -0 90
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.5 -1.2 0 0 0
-1.5 4.1 -1.2 0 0 0
-1.2 -1.2 3.7 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 11.1
Shear Modulus GV
88 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Cr_pv
Final Energy/Atom
-10.4890 eV
Corrected Energy
-125.8683 eV
-125.8683 eV = -125.8683 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106524

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)