material

Ti2AlCr

ID:

mp-999096

DOI:

10.17188/1317470


Material Details

Final Magnetic Moment
0.831 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.134 eV

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

Energy Above Hull / Atom
0.129 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
4.65 g/cm3

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

Decomposes To
TiAl + Ti3Al + 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 198.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 68.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.001 68.6
C (mp-48) <0 0 1> <1 1 1> 0.002 68.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.005 356.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.008 39.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.009 56.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.010 68.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.013 317.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.013 158.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.013 274.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.013 274.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.016 317.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.020 168.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.020 205.9
Si (mp-149) <1 1 0> <1 1 0> 0.023 168.1
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.024 274.6
Si (mp-149) <1 1 1> <1 1 1> 0.024 205.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.028 356.7
InP (mp-20351) <1 0 0> <1 0 0> 0.029 317.1
C (mp-66) <1 0 0> <1 0 0> 0.031 317.1
Ni (mp-23) <1 0 0> <1 0 0> 0.046 158.5
Mg (mp-153) <0 0 1> <1 1 1> 0.050 274.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.051 205.9
Ni (mp-23) <1 1 1> <1 1 1> 0.053 274.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.058 79.3
Cu (mp-30) <1 1 0> <1 1 0> 0.061 56.0
Cu (mp-30) <1 1 1> <1 1 1> 0.063 68.6
Au (mp-81) <1 0 0> <1 0 0> 0.082 158.5
GaN (mp-804) <0 0 1> <1 1 1> 0.082 274.6
Te2W (mp-22693) <1 0 1> <1 0 0> 0.083 198.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.083 317.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.087 280.2
Au (mp-81) <1 1 0> <1 1 0> 0.090 224.2
C (mp-48) <1 0 1> <1 1 0> 0.091 336.3
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.092 274.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.095 356.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.098 317.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.114 356.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.125 336.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.130 356.7
CdS (mp-672) <0 0 1> <1 0 0> 0.139 317.1
AlN (mp-661) <0 0 1> <1 1 0> 0.143 168.1
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.143 274.6
ZnO (mp-2133) <1 1 1> <1 1 0> 0.160 224.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.163 198.2
Ag (mp-124) <1 0 0> <1 0 0> 0.164 158.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.165 168.1
Ni (mp-23) <1 1 0> <1 1 0> 0.169 336.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.172 198.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 87 87 0 0 0
87 140 87 0 0 0
87 87 140 0 0 0
0 0 0 74 0 0
0 0 0 0 74 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
13.8 -5.3 -5.3 0 0 0
-5.3 13.8 -5.3 0 0 0
-5.3 -5.3 13.8 0 0 0
0 0 0 13.5 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.5
Shear Modulus GV
55 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
1.41
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Al Cr_pv
Final Energy/Atom
-7.4300 eV
Corrected Energy
-29.7202 eV
-29.7202 eV = -29.7202 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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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)