material

TiMn2Al

ID:

mp-865531

DOI:

10.17188/1310810


Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-0.331 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
5.79 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
Fm3m [225]
Hall
-F 4 2 3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 0 0> <1 0 0> 0.000 319.7
InP (mp-20351) <1 0 0> <1 0 0> 0.001 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.001 50.2
InP (mp-20351) <1 1 1> <1 1 1> 0.001 61.5
Mg (mp-153) <0 0 1> <1 1 1> 0.001 61.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 284.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.007 61.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 61.5
CdS (mp-672) <0 0 1> <1 1 1> 0.012 61.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.013 248.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.015 319.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.019 150.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.019 184.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.039 319.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.044 177.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.063 177.6
AlN (mp-661) <1 0 1> <1 1 0> 0.067 251.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.071 177.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.080 301.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.081 177.6
C (mp-66) <1 1 0> <1 1 0> 0.092 201.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.094 213.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.095 61.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.098 248.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.100 319.7
AlN (mp-661) <1 1 1> <1 1 0> 0.110 201.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.110 184.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.111 319.7
GaN (mp-804) <0 0 1> <1 1 0> 0.129 251.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.139 184.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.140 184.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.152 142.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.154 35.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.160 50.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.163 61.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.164 201.0
LaF3 (mp-905) <0 0 1> <1 1 1> 0.167 184.6
AlN (mp-661) <1 1 0> <1 1 0> 0.172 301.5
GaN (mp-804) <1 0 1> <1 0 0> 0.178 213.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.182 150.7
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.195 307.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.200 284.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.224 248.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.246 301.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.249 284.2
Cu (mp-30) <1 1 0> <1 1 0> 0.259 150.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.262 284.2
Ni (mp-23) <1 1 0> <1 1 0> 0.265 301.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.279 71.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.294 35.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 112 112 0 0 0
112 247 112 0 0 0
112 112 247 0 0 0
0 0 0 98 0 0
0 0 0 0 98 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.8 -1.8 0 0 0
-1.8 5.6 -1.8 0 0 0
-1.8 -1.8 5.6 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 10.2
Shear Modulus GV
86 GPa
Bulk Modulus KV
157 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
157 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Mn_pv Al
Final Energy/Atom
-7.8217 eV
Corrected Energy
-31.2869 eV
-31.2869 eV = -31.2869 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)