Final Magnetic Moment0.000 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-0.780 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density7.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmSb + Sb |
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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 268.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 191.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 344.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 344.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 111.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 153.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.3 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 120.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 344.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 268.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 228.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 344.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 268.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 268.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 153.3 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 222.6 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 111.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 153.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 344.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 228.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 344.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 344.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 153.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 344.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 268.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 191.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 191.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 153.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 306.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 344.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 38.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 268.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 344.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 159.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 153.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 306.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 306.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 344.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
133 | 33 | 25 | 0 | 0 | 0 |
33 | 82 | 34 | 0 | 0 | 0 |
25 | 34 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -3.1 | -0.7 | 0 | -0.0 | 0 |
-3.1 | 14.6 | -2.9 | 0 | 0.0 | 0 |
-0.7 | -2.9 | 7.9 | 0 | 0.0 | 0 |
0 | 0 | 0 | 34.0 | 0 | -0.0 |
-0.0 | 0.0 | 0.0 | 0 | 46.8 | 0 |
0 | 0 | 0 | -0.0 | 0 | 47.5 |
Shear Modulus GV32 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.76 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrVP (mp-22302) | 0.7102 | 0.000 | 3 |
U2Ti3Si4 (mp-22814) | 0.6453 | 0.021 | 3 |
PrClO2 (mp-1087474) | 0.7029 | 0.602 | 3 |
HfVP (mp-1095442) | 0.7262 | 0.000 | 3 |
Ce5Sn4 (mp-21693) | 0.6685 | 0.000 | 2 |
TbSb2 (mp-1095657) | 0.1348 | 0.020 | 2 |
VAs2 (mp-1072660) | 0.6577 | 0.000 | 2 |
TaSb2 (mp-11697) | 0.6868 | 0.000 | 2 |
NpSb2 (mp-1095677) | 0.4088 | 0.260 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Sb |
Final Energy/Atom-5.1047 eV |
Corrected Energy-61.2569 eV
-61.2569 eV = -61.2569 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)