Final Magnetic Moment0.037 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 eVThe 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. |
Density9.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm5Si3 + Tm |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 257.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 67.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 99.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 168.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 249.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 257.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 36.8 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 235.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 147.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 257.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 235.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 249.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 110.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 168.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 168.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 184.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 235.5 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 206.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 336.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 206.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 99.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 235.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 184.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 184.0 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 149.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 33.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 235.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 331.2 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 275.7 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 249.3 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 206.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 257.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 184.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 174.8 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 249.3 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 206.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 257.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 184.0 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 184.0 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 233.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 349.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 49 | 46 | 0 | 0 | 0 |
49 | 89 | 46 | 0 | 0 | 0 |
46 | 46 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.9 | -6.5 | -7.8 | 0 | 0 | 0 |
-6.5 | 18.9 | -7.8 | 0 | 0 | 0 |
-7.8 | -7.8 | 23.4 | 0 | 0 | 0 |
0 | 0 | 0 | 31.7 | 0 | 0 |
0 | 0 | 0 | 0 | 31.7 | 0 |
0 | 0 | 0 | 0 | 0 | 50.6 |
Shear Modulus GV24 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR22 GPa |
Bulk Modulus KR58 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4011 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2561 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3899 | 0.193 | 4 |
Tm3Ga (mp-982016) | 0.0602 | 0.101 | 2 |
Sm3Hg (mp-980429) | 0.0552 | 0.001 | 2 |
K3Mg (mp-975857) | 0.0520 | 0.152 | 2 |
Sm3In (mp-1005752) | 0.0520 | 0.010 | 2 |
Eu3Sn (mp-867368) | 0.0371 | 0.031 | 2 |
K (mp-972981) | 0.2764 | 0.008 | 1 |
Hg (mp-569360) | 0.2805 | 0.001 | 1 |
Y (mp-1059189) | 0.2797 | 0.003 | 1 |
Eu (mp-1057315) | 0.2883 | 0.000 | 1 |
Pr (mp-1009594) | 0.2797 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Si |
Final Energy/Atom-4.9497 eV |
Corrected Energy-39.5980 eV
-39.5980 eV = -39.5980 eV (uncorrected energy)
|
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)