material

TiCr2

ID:

mp-1425

DOI:

10.17188/1190580


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

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
-0.113 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
6.24 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 235.6
Cu (mp-30) <1 0 0> <1 0 0> 0.001 235.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 188.5
CdS (mp-672) <0 0 1> <1 1 1> 0.002 244.8
CdS (mp-672) <1 1 0> <1 1 0> 0.009 199.9
InP (mp-20351) <1 1 0> <1 1 0> 0.016 199.9
InP (mp-20351) <1 1 1> <1 1 1> 0.016 244.8
C (mp-66) <1 1 0> <1 1 0> 0.030 199.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.031 244.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.044 282.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.062 329.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.068 329.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.081 133.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.104 163.2
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.122 333.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.175 188.5
GaN (mp-804) <1 1 0> <1 1 0> 0.196 266.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.204 188.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.212 235.6
Au (mp-81) <1 1 0> <1 1 0> 0.219 199.9
Si (mp-149) <1 0 0> <1 0 0> 0.225 235.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.232 266.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.267 266.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.275 333.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.291 94.2
Cu (mp-30) <1 1 0> <1 1 0> 0.297 199.9
GaP (mp-2490) <1 1 1> <1 1 0> 0.314 266.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.317 333.2
BN (mp-984) <1 0 0> <1 0 0> 0.323 235.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.324 333.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.339 188.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.370 199.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.373 244.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.378 81.6
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.381 163.2
Ag (mp-124) <1 1 0> <1 1 0> 0.389 199.9
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.399 163.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.424 266.5
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.435 333.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.450 188.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.458 282.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.460 266.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.469 199.9
AlN (mp-661) <1 0 1> <1 1 0> 0.480 333.2
CdS (mp-672) <1 0 0> <1 0 0> 0.489 141.4
Al (mp-134) <1 1 1> <1 0 0> 0.498 141.4
Mg (mp-153) <1 1 0> <1 1 0> 0.504 266.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.508 141.4
Ni (mp-23) <1 0 0> <1 1 1> 0.513 244.8
C (mp-66) <1 0 0> <1 0 0> 0.523 235.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 154 154 0 0 0
154 289 154 0 0 0
154 154 289 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.9 -1.9 0 0 0
-1.9 5.5 -1.9 0 0 0
-1.9 -1.9 5.5 0 0 0
0 0 0 12.5 0 0
0 0 0 0 12.5 0
0 0 0 0 0 12.5
Shear Modulus GV
75 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
75 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cr_pv
Final Energy/Atom
-9.1714 eV
Corrected Energy
-55.0285 eV
-55.0285 eV = -55.0285 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626918
  • 102851
  • 626917
  • 626910

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)