material

TiCr2

ID:

mp-568636

DOI:

10.17188/1274621


Tags: Chromium titanium (2/1) - LT

Material Details

Final Magnetic Moment
0.003 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
-0.107 eV

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

Energy Above Hull / Atom
0.006 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
6.23 g/cm3

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

Decomposes To
TiCr2
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%)

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.004 266.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 61.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 61.6
InP (mp-20351) <1 1 1> <0 0 1> 0.005 61.6
Mg (mp-153) <0 0 1> <0 0 1> 0.005 61.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.015 266.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.019 143.7
CdS (mp-672) <0 0 1> <0 0 1> 0.022 61.6
C (mp-66) <1 1 1> <0 0 1> 0.024 266.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.033 184.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.035 266.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.040 266.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.048 266.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.059 328.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.060 143.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.063 266.9
C (mp-48) <0 0 1> <0 0 1> 0.088 143.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.106 143.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.111 184.8
Ag (mp-124) <1 1 1> <0 0 1> 0.115 266.9
AlN (mp-661) <1 0 1> <0 0 1> 0.119 266.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.137 61.6
GaN (mp-804) <1 0 0> <1 0 0> 0.143 153.5
GaN (mp-804) <1 1 0> <1 1 0> 0.143 265.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.144 102.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.157 225.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.172 61.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.174 317.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.178 153.5
C (mp-48) <1 0 1> <1 0 1> 0.189 79.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.195 184.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.197 184.8
BN (mp-984) <1 1 0> <0 0 1> 0.200 266.9
C (mp-48) <1 0 0> <1 0 0> 0.201 76.7
C (mp-48) <1 1 0> <1 1 0> 0.202 132.9
Ge (mp-32) <1 0 0> <0 0 1> 0.228 369.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.230 306.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.245 102.7
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.247 308.0
Au (mp-81) <1 1 1> <0 0 1> 0.250 266.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.264 164.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.270 308.0
BN (mp-984) <0 0 1> <0 0 1> 0.272 266.9
C (mp-48) <1 1 1> <1 1 0> 0.285 132.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.289 328.5
GaN (mp-804) <0 0 1> <0 0 1> 0.313 61.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.322 225.8
Cu (mp-30) <1 1 1> <0 0 1> 0.324 266.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.328 308.0
Ag (mp-124) <1 1 0> <0 0 1> 0.334 349.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
307 146 142 -0 -0 0
146 307 142 -0 -0 0
142 142 307 0 -0 0
-0 -0 -0 66 0 -0
-0 -0 0 0 66 -0
0 0 0 -0 -0 80
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.6 -1.4 0 0 0
-1.6 4.7 -1.4 0 0 0
-1.4 -1.4 4.6 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 12.4
Shear Modulus GV
75 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cr_pv
Final Energy/Atom
-9.1650 eV
Corrected Energy
-219.9593 eV
-219.9593 eV = -219.9593 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102853

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)