material

TcOs3

ID:

mp-867212

DOI:

10.17188/1311876


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
-0.076 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
19.29 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 26.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 26.4
LiF (mp-1138) <1 0 0> <1 0 1> 0.019 250.2
InP (mp-20351) <1 1 1> <0 0 1> 0.021 185.0
Mg (mp-153) <0 0 1> <0 0 1> 0.022 26.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.049 79.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.055 48.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.072 96.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.096 185.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.119 105.7
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.127 216.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.127 125.1
BN (mp-984) <1 1 0> <1 1 0> 0.141 166.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.145 237.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.154 317.1
Mg (mp-153) <1 1 1> <1 0 0> 0.162 120.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.163 343.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.164 79.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.166 208.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.172 96.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.223 288.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.224 216.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.250 96.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.251 192.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.255 52.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.261 178.7
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.270 216.6
Si (mp-149) <1 0 0> <1 0 0> 0.285 120.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.287 192.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.296 120.4
ZnO (mp-2133) <1 1 1> <1 0 1> 0.299 285.9
Ni (mp-23) <1 0 0> <1 1 0> 0.300 333.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.303 192.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.304 105.7
Cu (mp-30) <1 1 0> <1 1 1> 0.316 148.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.316 185.0
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.320 197.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.332 192.6
Al (mp-134) <1 1 1> <0 0 1> 0.341 343.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.341 185.0
CdS (mp-672) <1 1 1> <1 1 0> 0.352 208.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.354 192.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.386 120.4
TiO2 (mp-390) <1 0 1> <1 1 1> 0.451 197.4
CdS (mp-672) <0 0 1> <0 0 1> 0.455 105.7
GaN (mp-804) <1 1 1> <1 0 0> 0.461 120.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.469 285.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.474 185.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.478 185.0
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.498 246.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
687 221 202 0 0 0
221 687 202 0 0 0
202 202 780 0 0 -0
0 0 0 239 0 0
0 0 0 0 239 0
-0 -0 -0 0 0 233
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.5 -0.3 0 0 0
-0.5 1.7 -0.3 0 0 0
-0.3 -0.3 1.4 0 0 0
0 0 0 4.2 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.3
Shear Modulus GV
244 GPa
Bulk Modulus KV
378 GPa
Shear Modulus GR
243 GPa
Bulk Modulus KR
378 GPa
Shear Modulus GVRH
243 GPa
Bulk Modulus KVRH
378 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Tc_pv Os_pv
Final Energy/Atom
-11.0790 eV
Corrected Energy
-88.6323 eV
-88.6323 eV = -88.6323 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)