material

Ti2TcOs

ID:

mp-865876

DOI:

10.17188/1311057


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
NM
Formation Energy / Atom
-0.634 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
10.69 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
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 307.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.008 163.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.009 54.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 38.5
CdS (mp-672) <0 0 1> <1 1 1> 0.013 199.9
C (mp-66) <1 1 1> <1 1 1> 0.014 66.6
C (mp-66) <1 1 0> <1 1 0> 0.014 54.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.014 66.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.015 54.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.015 38.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.016 307.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.017 346.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.025 66.6
BN (mp-984) <0 0 1> <1 1 1> 0.031 266.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.036 66.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.036 54.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.037 66.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.037 54.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.037 38.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.038 38.5
Mg (mp-153) <0 0 1> <1 0 0> 0.052 307.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.052 66.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.053 54.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.054 38.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.058 307.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.059 307.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.060 307.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.061 66.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.062 66.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.068 153.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.077 192.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.077 66.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.077 54.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.079 38.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.121 163.2
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.121 192.3
AlN (mp-661) <0 0 1> <1 0 0> 0.128 269.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.129 199.9
Al (mp-134) <1 1 1> <1 1 1> 0.131 199.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.131 199.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.131 115.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.156 153.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.158 199.9
Cu (mp-30) <1 0 0> <1 1 0> 0.158 272.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.163 217.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.172 192.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.177 307.7
Ag (mp-124) <1 1 1> <1 1 1> 0.188 266.5
Ag (mp-124) <1 1 0> <1 1 0> 0.190 217.6
GaN (mp-804) <1 1 1> <1 0 0> 0.191 153.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
383 149 149 0 0 0
149 383 149 0 0 0
149 149 383 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.9 -0.9 0 0 0
-0.9 3.3 -0.9 0 0 0
-0.9 -0.9 3.3 0 0 0
0 0 0 11.2 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.2
Shear Modulus GV
101 GPa
Bulk Modulus KV
227 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
227 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
227 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Er2PdAu (mp-983555) 0.0000 0.020 3
Pr2CdSn (mp-982009) 0.0000 0.021 3
LiCe2Ru (mp-973561) 0.0000 0.137 3
Sn2BSe (mp-631557) 0.0000 1.065 3
TiAlCu2 (mp-4771) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
Ca3Zn (mp-1039454) 0.0000 0.175 2
Na3Tl (mp-982873) 0.0000 0.009 2
Rb3Li (mp-974950) 0.0000 0.166 2
MgSn3 (mp-1094230) 0.0000 0.101 2
LiB (mp-1001831) 0.0000 0.365 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.275 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 Tc_pv Os_pv
Final Energy/Atom
-9.9763 eV
Corrected Energy
-39.9051 eV
-39.9051 eV = -39.9051 eV (uncorrected energy)

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)