material

Ti2AlV

ID:

mp-999068

DOI:

10.17188/1317462


Material Details

Final Magnetic Moment
1.940 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
-0.104 eV

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

Energy Above Hull / Atom
0.136 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
4.53 g/cm3

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

Decomposes To
TiAl + V + Ti3Al
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]
Te2W (mp-22693) <1 0 1> <1 0 0> 0.001 200.8
GaN (mp-804) <0 0 1> <1 1 1> 0.002 278.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.003 321.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.005 80.3
Mg (mp-153) <0 0 1> <1 0 0> 0.009 281.1
Ni (mp-23) <1 0 0> <1 0 0> 0.010 160.6
Ni (mp-23) <1 1 1> <1 1 1> 0.011 278.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.017 281.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.018 281.1
InP (mp-20351) <1 0 0> <1 0 0> 0.022 321.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.022 170.4
Ag (mp-124) <1 1 1> <1 1 1> 0.023 208.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.030 170.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.031 208.7
Si (mp-149) <1 1 0> <1 1 0> 0.033 170.4
Si (mp-149) <1 1 1> <1 1 1> 0.034 208.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.038 170.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.039 208.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.044 160.6
C (mp-48) <1 0 1> <1 1 0> 0.056 340.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.057 321.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.058 278.2
LaF3 (mp-905) <0 0 1> <1 1 0> 0.062 227.2
AlN (mp-661) <0 0 1> <1 1 0> 0.062 170.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.071 170.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.073 208.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.074 321.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.082 80.3
Au (mp-81) <1 1 1> <1 1 1> 0.084 208.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.085 227.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.090 278.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.095 200.8
AlN (mp-661) <1 0 0> <1 0 0> 0.097 281.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.106 321.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.112 340.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.113 240.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.121 227.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.122 69.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.131 208.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.135 69.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.138 69.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.139 321.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.141 160.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.148 321.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.149 200.8
Al (mp-134) <1 0 0> <1 0 0> 0.150 80.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.154 227.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.158 278.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.159 200.8
BN (mp-984) <1 0 1> <1 1 0> 0.164 340.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 108 108 0 0 0
108 141 108 0 0 0
108 108 141 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
20.8 -9 -9 0 0 0
-9 20.8 -9 0 0 0
-9 -9 20.8 0 0 0
0 0 0 16.2 0 0
0 0 0 0 16.2 0
0 0 0 0 0 16.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
2.34
Poisson's Ratio
0.36

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 V_pv
Final Energy/Atom
-7.2596 eV
Corrected Energy
-29.0384 eV
-29.0384 eV = -29.0384 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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  • MP user submission

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)