material

TiMnCo2

ID:

mp-865537

DOI:

10.17188/1310816


Material Details

Final Magnetic Moment
4.973 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
-0.294 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
7.35 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

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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 273.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 177.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 136.5
C (mp-66) <1 1 0> <1 1 0> 0.002 144.8
Mg (mp-153) <0 0 1> <1 1 1> 0.004 236.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.006 273.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 273.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.010 236.5
Cu (mp-30) <1 0 0> <1 0 0> 0.011 170.7
AlN (mp-661) <0 0 1> <1 1 1> 0.011 59.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.011 307.2
Mg (mp-153) <1 1 1> <1 0 0> 0.017 273.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.018 307.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.020 307.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.021 307.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.022 307.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.029 144.8
GaN (mp-804) <1 0 0> <1 1 0> 0.033 337.9
Ag (mp-124) <1 1 1> <1 0 0> 0.033 238.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.035 236.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.035 307.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.036 236.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 307.2
WS2 (mp-224) <1 1 0> <1 1 1> 0.053 236.5
Ni (mp-23) <1 1 0> <1 1 0> 0.057 193.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.064 273.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.070 307.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.072 96.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.079 295.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.082 170.7
Au (mp-81) <1 1 1> <1 0 0> 0.083 238.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.084 170.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.086 136.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.087 289.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.090 177.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.093 289.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.098 170.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.098 273.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.112 136.5
GaN (mp-804) <1 1 1> <1 0 0> 0.137 273.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.138 307.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.142 144.8
GaTe (mp-542812) <1 0 0> <1 1 1> 0.144 177.4
BN (mp-984) <0 0 1> <1 1 0> 0.147 193.1
Ag (mp-124) <1 0 0> <1 0 0> 0.151 34.1
Si (mp-149) <1 0 0> <1 0 0> 0.151 273.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.152 170.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.161 273.1
Ag (mp-124) <1 1 0> <1 1 0> 0.161 48.3
C (mp-48) <1 1 1> <1 1 1> 0.168 236.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 138 138 0 0 0
138 242 138 0 0 0
138 138 242 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
7 -2.6 -2.6 0 0 0
-2.6 7 -2.6 0 0 0
-2.6 -2.6 7 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 9.9
Shear Modulus GV
82 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pm2CuSn (mp-863676) 0.0000 0.000 3
TmTlRh2 (mp-865288) 0.0000 0.000 3
TiBeCo2 (mp-866152) 0.0000 0.000 3
ScInIr2 (mp-867187) 0.0000 0.000 3
Al2CoIr (mp-867319) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Nb3Ru (mp-977434) 0.0000 0.000 2
NdAu3 (mp-975073) 0.0000 0.043 2
LiCu3 (mp-974058) 0.0000 0.019 2
VFe3 (mp-866134) 0.0000 0.000 2
Li3Cd (mp-867343) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.469 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.136 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 Co
Final Energy/Atom
-8.1120 eV
Corrected Energy
-32.4478 eV
Uncorrected energy = -32.4478 eV Corrected energy = -32.4478 eV

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)