material

TiMn2

ID:

mp-1949

DOI:

10.17188/1194526


Tags: Titanium manganese (1/2) Manganese titanium (2/1)

Material Details

Final Magnetic Moment
0.007 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.271 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
6.90 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.001 128.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.004 252.8
C (mp-48) <1 0 0> <1 1 0> 0.004 192.2
LaF3 (mp-905) <0 0 1> <0 0 1> 0.005 136.1
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.007 209.0
BN (mp-984) <0 0 1> <0 0 1> 0.016 136.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 58.3
LiF (mp-1138) <1 0 0> <1 1 1> 0.024 67.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.025 58.3
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.029 128.2
Al (mp-134) <1 1 1> <0 0 1> 0.035 252.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.037 128.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.044 185.0
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.048 133.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.057 185.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.064 259.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.067 185.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.071 185.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.071 128.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.083 311.1
CdTe (mp-406) <1 1 0> <0 0 1> 0.084 311.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.085 111.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.104 185.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.106 222.0
AlN (mp-661) <1 1 1> <1 1 0> 0.115 256.3
Si (mp-149) <1 1 0> <1 1 0> 0.116 128.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.125 128.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.126 222.0
Ag (mp-124) <1 1 0> <0 0 1> 0.137 97.2
Ni (mp-23) <1 1 1> <0 0 1> 0.137 252.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.139 296.0
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.143 128.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.144 252.8
C (mp-66) <1 1 0> <0 0 1> 0.150 291.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.157 256.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.160 77.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.173 320.4
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.182 267.9
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.185 320.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.185 185.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.186 256.3
Ge (mp-32) <1 1 1> <0 0 1> 0.186 58.3
BN (mp-984) <1 0 1> <1 1 1> 0.220 200.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.220 256.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.228 77.8
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.228 311.1
Mg (mp-153) <1 0 1> <1 0 1> 0.238 167.2
Au (mp-81) <1 1 0> <0 0 1> 0.239 97.2
Mg (mp-153) <1 1 1> <1 1 1> 0.239 267.9
Mg (mp-153) <1 1 0> <1 1 0> 0.241 256.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 194 147 0 0 0
194 295 147 -0 -0 0
147 147 315 0 0 0
0 0 0 62 0 -0
-0 0 0 0 62 0
0 0 0 0 -0 50
Compliance Tensor Sij (10-12Pa-1)
6.4 -3.5 -1.3 0 0 0
-3.5 6.4 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 16.2 0 0
0 0 0 0 16.2 0
0 0 0 0 0 19.8
Shear Modulus GV
63 GPa
Bulk Modulus KV
209 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
209 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Mn_pv
Final Energy/Atom
-9.0101 eV
Corrected Energy
-108.1217 eV
-108.1217 eV = -108.1217 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104988
  • 159124
  • 104989
  • 109270
  • 107647

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)