material

Tc3Os
ID:

mp-862779
DOI:

10.17188/1309612

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
-0.055 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
13.85 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

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 26.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 26.5
Mg (mp-153) <1 1 1> <1 0 0> 0.022 121.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.025 125.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.025 218.1
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.037 218.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 106.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.057 238.4
InP (mp-20351) <1 1 1> <0 0 1> 0.061 185.5
Mg (mp-153) <0 0 1> <0 0 1> 0.064 26.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.066 290.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.068 344.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.068 251.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.069 79.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.070 96.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.085 79.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.090 193.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.093 121.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.095 193.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.115 248.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.115 193.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.134 121.2
BN (mp-984) <0 0 1> <1 0 0> 0.135 121.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.137 315.0
BN (mp-984) <1 1 0> <1 1 0> 0.141 167.9
GaN (mp-804) <1 1 1> <1 0 0> 0.142 121.2
CsI (mp-614603) <1 1 1> <0 0 1> 0.159 106.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.160 185.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.166 185.5
TiO2 (mp-390) <1 0 1> <1 1 1> 0.179 198.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.221 317.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.242 53.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.242 218.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.245 218.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.260 48.5
CdS (mp-672) <0 0 1> <0 0 1> 0.262 106.0
Mg (mp-153) <1 1 0> <1 0 1> 0.263 143.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.263 209.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.265 96.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.297 185.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.302 96.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.312 169.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.340 179.5
CdS (mp-672) <1 1 1> <1 1 0> 0.344 209.9
Si (mp-149) <1 0 0> <1 0 0> 0.345 121.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.350 347.4
Si (mp-149) <1 1 0> <1 0 0> 0.363 169.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.365 121.2
GaN (mp-804) <0 0 1> <0 0 1> 0.365 26.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.366 169.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
549 229 188 0 0 0
229 549 188 0 0 0
188 188 622 0 0 0
0 0 0 177 0 0
0 0 0 0 177 0
0 0 0 0 0 160
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.8 -0.5 0 0 0
-0.8 2.3 -0.5 0 0 0
-0.5 -0.5 1.9 0 0 0
0 0 0 5.6 0 0
0 0 0 0 5.6 0
0 0 0 0 0 6.3
Shear Modulus GV
177 GPa
Bulk Modulus KV
326 GPa
Shear Modulus GR
175 GPa
Bulk Modulus KR
326 GPa
Shear Modulus GVRH
176 GPa
Bulk Modulus KVRH
326 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2686 0.028 4
CrFeCoNi (mp-1012640) 0.1473 0.065 4
CrFeCoNi (mp-1096923) 0.3877 0.193 4
Sm3Tm (mp-979973) 0.0062 0.020 2
MgCd3 (mp-30491) 0.0059 0.000 2
CeY3 (mp-1006351) 0.0030 0.075 2
TcIr3 (mp-867345) 0.0062 0.000 2
Mg3Zr (mp-1094466) 0.0061 0.058 2
Be (mp-87) 0.0152 0.000 1
Ti (mp-46) 0.0161 0.004 1
Hf (mp-103) 0.0161 0.000 1
Fe (mp-136) 0.0111 0.098 1
Sc (mp-1057622) 0.0103 0.000 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: Tc_pv Os_pv
Final Energy/Atom
-10.6328 eV
Corrected Energy
-85.0623 eV
Uncorrected energy = -85.0623 eV Corrected energy = -85.0623 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)