material

Ti2MnAl
ID:

mp-999052
DOI:

10.17188/1317456

Tags: Titanium manganese aluminium (2/1/1)

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
FiM
Formation Energy / Atom
-0.250 eV

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

Energy Above Hull / Atom
0.077 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
4.84 g/cm3

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

Decomposes To
Ti21Mn25 + TiAl + Ti3Al
Band Gap
0.057 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
BN (mp-984) <1 0 1> <1 0 0> -0.394 312.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.251 351.3
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.208 312.3
GaAs (mp-2534) <1 0 0> <1 0 0> -0.196 156.1
ZnSe (mp-1190) <1 0 0> <1 0 0> -0.177 156.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> -0.144 234.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.143 312.3
KCl (mp-23193) <1 0 0> <1 0 0> -0.129 39.0
Ge (mp-32) <1 0 0> <1 0 0> -0.104 312.3
CeO2 (mp-20194) <1 0 0> <1 0 0> -0.103 156.1
Si (mp-149) <1 0 0> <1 0 0> -0.101 156.1
Mg (mp-153) <1 1 1> <1 0 0> -0.096 156.1
PbS (mp-21276) <1 0 0> <1 0 0> -0.085 312.3
NaCl (mp-22862) <1 0 0> <1 0 0> -0.079 156.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> -0.076 312.3
Te2Mo (mp-602) <1 1 1> <1 0 0> -0.071 195.2
Te2W (mp-22693) <1 0 1> <1 0 0> -0.069 195.2
GaN (mp-804) <1 1 1> <1 0 0> -0.061 156.1
TiO2 (mp-390) <0 0 1> <1 0 0> -0.054 351.3
GaP (mp-2490) <1 0 0> <1 0 0> -0.048 156.1
SiO2 (mp-6930) <1 1 1> <1 0 0> -0.047 273.2
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.039 117.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> -0.038 78.1
CaF2 (mp-2741) <1 0 0> <1 0 0> -0.037 156.1
Ni (mp-23) <1 0 0> <1 0 0> -0.034 156.1
C (mp-66) <1 0 0> <1 0 0> -0.030 312.3
InP (mp-20351) <1 0 0> <1 0 0> -0.029 312.3
InAs (mp-20305) <1 0 0> <1 0 0> -0.025 39.0
ZnTe (mp-2176) <1 0 0> <1 0 0> -0.023 39.0
TePb (mp-19717) <1 0 0> <1 0 0> -0.019 351.3
SiC (mp-8062) <1 0 0> <1 0 0> -0.017 39.0
MgF2 (mp-1249) <0 0 1> <1 0 0> -0.015 195.2
MgO (mp-1265) <1 0 0> <1 0 0> -0.011 312.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> -0.009 351.3
BaF2 (mp-1029) <1 0 0> <1 0 0> -0.007 39.0
CdSe (mp-2691) <1 0 0> <1 0 0> -0.007 39.0
CsI (mp-614603) <1 0 0> <1 0 0> -0.007 312.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> -0.006 156.1
GaSb (mp-1156) <1 0 0> <1 0 0> -0.005 39.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> -0.004 312.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> -0.003 156.1
PbSe (mp-2201) <1 0 0> <1 0 0> -0.002 39.0
Au (mp-81) <1 0 0> <1 0 0> -0.001 156.1
Ag (mp-124) <1 0 0> <1 0 0> -0.000 156.1
TiO2 (mp-2657) <0 0 1> <1 0 0> -0.000 195.2
InSb (mp-20012) <1 0 0> <1 0 0> -0.000 351.3
CdTe (mp-406) <1 0 0> <1 0 0> -0.000 351.3
Ni (mp-23) <1 1 0> <1 1 0> 0.001 331.2
Ag (mp-124) <1 1 0> <1 1 0> 0.001 220.8
Au (mp-81) <1 1 1> <1 1 1> 0.002 270.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
64 -0 -0 0 0 0
-0 64 -0 0 0 0
-0 -0 64 0 0 0
0 0 0 77 0 0
0 0 0 0 77 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
15.7 0.1 0.1 0 0 0
0.1 15.7 0.1 0 0 0
0.1 0.1 15.7 0 0 0
0 0 0 12.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 12.9
Shear Modulus GV
59 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
-0.19

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 1.43574 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.43574 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.43574
Piezoelectric Modulus ‖eij‖max
1.43574 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
178.18 0.00 0.00
0.00 178.18 0.00
0.00 0.00 178.18
Dielectric Tensor εij (total)
179.56 0.00 0.00
0.00 179.56 0.00
0.00 0.00 179.56
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
178.18
Polycrystalline dielectric constant εpoly
(total)
179.56
Refractive Index n
13.35
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmSmHg2 (mp-983063) 0.0000 0.000 3
Nd2ZnGa (mp-976344) 0.0000 0.005 3
BTe2As (mp-631524) 0.0000 1.203 3
SiWCl2 (mp-631389) 0.0000 1.930 3
LiY2Ru (mp-862673) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.134 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.044 4
VGaFeCo (mp-1066581) 0.0000 0.029 4
AlVFeCo (mp-1008530) 0.0000 0.029 4
GeBi3 (mp-973623) 0.0000 0.230 2
Yb3Mg (mp-980034) 0.0000 0.063 2
Yb3Zr (mp-979940) 0.0000 0.367 2
Mn3Ge (mp-1066718) 0.0000 0.000 2
Rb3Mo (mp-974933) 0.0000 1.205 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.339 1
U (mp-108) 0.0000 0.269 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Mn_pv Al
Final Energy/Atom
-7.4247 eV
Corrected Energy
-29.6987 eV
-29.6987 eV = -29.6987 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 185877
  • 189694
Submitted by
User remarks:
  • Titanium manganese aluminium (2/1/1)

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)