material

TiOs

ID:

mp-291

DOI:

10.17188/1203169


Tags: Osmium titanium (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
Unknown
Formation Energy / Atom
-0.714 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
13.33 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
Pm3m [221]
Hall
-P 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%)

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]
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 121.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 86.2
C (mp-66) <1 1 1> <1 1 1> 0.000 66.4
C (mp-66) <1 1 0> <1 1 0> 0.000 54.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 66.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 27.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 19.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.004 81.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.004 66.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.004 54.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.004 38.3
GaN (mp-804) <0 0 1> <1 1 1> 0.010 116.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.011 66.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.011 54.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.011 38.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.013 124.5
Ag (mp-124) <1 0 0> <1 0 0> 0.021 86.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.021 86.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.026 124.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.027 116.2
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.032 153.3
LiF (mp-1138) <1 1 1> <1 1 1> 0.039 116.2
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.054 268.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.055 95.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.055 149.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.069 38.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.071 66.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.072 54.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.074 38.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.081 94.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.089 54.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.091 124.5
BN (mp-984) <1 0 1> <1 1 1> 0.091 182.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.098 124.5
Au (mp-81) <1 0 0> <1 0 0> 0.114 86.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.116 66.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.117 54.2
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.117 265.5
Au (mp-81) <1 1 0> <1 1 0> 0.117 149.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.121 38.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.121 311.6
GaN (mp-804) <1 0 1> <1 1 0> 0.134 94.8
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.135 257.4
InP (mp-20351) <1 1 0> <1 1 0> 0.138 149.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.141 94.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.150 284.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.160 66.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.160 199.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.162 162.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.162 66.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
461 142 142 0 0 0
142 461 142 0 0 0
142 142 461 0 0 0
0 0 0 120 0 0
0 0 0 0 120 0
0 0 0 0 0 120
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.6 0 0 0
-0.6 2.5 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 8.3 0 0
0 0 0 0 8.3 0
0 0 0 0 0 8.3
Shear Modulus GV
136 GPa
Bulk Modulus KV
248 GPa
Shear Modulus GR
133 GPa
Bulk Modulus KR
248 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
248 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Os_pv
Final Energy/Atom
-10.2714 eV
Corrected Energy
-20.5428 eV
-20.5428 eV = -20.5428 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647841
  • 647842
  • 105572
  • 105573

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)