material

TiMo

ID:

mp-998968

DOI:

10.17188/1317437


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
Non-magnetic
Formation Energy / Atom
0.712 eV

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

Energy Above Hull / Atom
0.801 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
6.83 g/cm3

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

Decomposes To
TiMo3 + Ti
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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

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]
AlN (mp-661) <1 0 0> <0 0 1> -0.786 139.8
GaSe (mp-1943) <0 0 1> <0 0 1> -0.660 125.8
CdS (mp-672) <0 0 1> <0 0 1> -0.515 139.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> -0.468 237.6
C (mp-48) <0 0 1> <0 0 1> -0.342 139.8
SiO2 (mp-6930) <1 1 1> <0 0 1> -0.311 209.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> -0.294 139.8
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.266 139.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> -0.221 69.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> -0.114 153.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> -0.114 181.7
LaF3 (mp-905) <1 1 0> <0 0 1> -0.103 279.5
Te2W (mp-22693) <0 1 1> <0 0 1> -0.095 293.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> -0.082 153.7
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.004 238.9
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.012 330.0
PbSe (mp-2201) <1 1 0> <0 1 1> 0.012 330.0
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.027 292.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.027 223.6
GaSb (mp-1156) <1 1 0> <0 1 1> 0.029 330.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.030 55.9
CdSe (mp-2691) <1 1 0> <0 1 1> 0.050 330.0
Au (mp-81) <1 0 0> <0 0 1> 0.066 69.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.069 335.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.103 209.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.127 181.7
Ag (mp-124) <1 0 0> <0 0 1> 0.127 69.9
ZnO (mp-2133) <0 0 1> <0 1 1> 0.138 150.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.141 237.6
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.141 176.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.145 223.6
GaN (mp-804) <1 1 1> <0 1 0> 0.157 185.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.173 28.0
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.189 176.9
C (mp-66) <1 1 1> <1 1 0> 0.196 176.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.198 251.6
Te2W (mp-22693) <0 0 1> <0 1 0> 0.205 132.7
Ni (mp-23) <1 1 0> <1 1 0> 0.205 176.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.205 293.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.209 125.8
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.222 153.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.236 125.8
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.238 330.0
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.245 176.9
CdS (mp-672) <1 0 0> <1 0 0> 0.251 263.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.262 125.8
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.269 109.0
InAs (mp-20305) <1 1 0> <0 1 1> 0.271 330.0
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.271 109.0
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.287 218.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
330 54 23 0 -0 -0
54 271 97 0 0 0
23 97 315 0 0 0
0 0 0 -17 0 -0
-0 0 0 0 -90 -0
-0 0 0 -0 -0 5
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.6 0 0 0 0
-0.6 4.3 -1.3 0 0 0
0 -1.3 3.6 0 0 0
0 0 0 -57.5 0 0
0 0 0 0 -11.1 0
0 0 0 0 0 194
Shear Modulus GV
29 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
-0.86
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Mo_pv
Final Energy/Atom
-8.6682 eV
Corrected Energy
-34.6730 eV
-34.6730 eV = -34.6730 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)