material

TaCr2

ID:

mp-2385

DOI:

10.17188/1199761


Tags: Chromium tantalum (2/1) Chromium tantalum (2/1) - LT

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
-0.124 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
11.34 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%)

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]
PbS (mp-21276) <1 1 0> <1 1 0> 0.003 204.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.003 250.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.007 192.5
Cu (mp-30) <1 1 0> <1 1 0> 0.015 204.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.016 96.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.018 204.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.024 192.5
Si (mp-149) <1 0 0> <1 0 0> 0.038 240.6
Au (mp-81) <1 1 0> <1 1 0> 0.039 272.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.044 192.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.045 240.6
C (mp-48) <0 0 1> <1 0 0> 0.045 336.9
Mg (mp-153) <1 1 1> <1 0 0> 0.047 240.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.049 192.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.057 272.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.058 192.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.067 192.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.074 240.6
AlN (mp-661) <0 0 1> <1 0 0> 0.088 336.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.089 204.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.091 144.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.111 136.1
Ag (mp-124) <1 1 0> <1 1 0> 0.140 272.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.156 240.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.158 192.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.193 68.1
CdS (mp-672) <1 0 0> <1 0 0> 0.194 144.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.195 83.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.198 272.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.212 144.4
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.307 166.7
Al (mp-134) <1 1 0> <1 1 0> 0.336 68.1
Al (mp-134) <1 1 1> <1 1 1> 0.339 83.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.339 240.6
InP (mp-20351) <1 1 0> <1 1 0> 0.340 204.2
InP (mp-20351) <1 1 1> <1 1 1> 0.343 250.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.357 272.2
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.359 166.7
Ge (mp-32) <1 1 1> <1 0 0> 0.471 288.8
BN (mp-984) <0 0 1> <1 0 0> 0.500 336.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.510 288.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.519 288.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.520 288.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.526 240.6
Cu (mp-30) <1 0 0> <1 0 0> 0.550 240.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.551 192.5
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.551 166.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.572 288.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.587 144.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.588 240.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
340 196 196 0 0 0
196 340 196 0 0 0
196 196 340 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.9 -1.9 0 0 0
-1.9 5.1 -1.9 0 0 0
-1.9 -1.9 5.1 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Shear Modulus GV
84 GPa
Bulk Modulus KV
244 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
244 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
244 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ta_pv
Final Energy/Atom
-10.5007 eV
Corrected Energy
-63.0040 eV
-63.0040 eV = -63.0040 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150659
  • 626854
  • 626856
  • 626863
  • 626867
  • 106523

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)