Final Magnetic Moment0.743 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.154 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. |
Density9.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmHg2 + Sm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 67.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 231.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 288.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 134.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 116.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 154.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 348.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 288.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 271.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 154.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 154.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 134.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 309.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 238.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 300.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 134.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 268.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 288.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 300.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 288.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 343.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 271.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 300.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 116.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 154.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 268.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 343.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 288.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 173.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 116.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 271.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 271.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 271.0 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 238.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 32 | 34 | 0 | 0 | 0 |
32 | 62 | 34 | 0 | 0 | 0 |
34 | 34 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.5 | -8.4 | -7.6 | 0 | 0 | 0 |
-8.4 | 24.5 | -7.6 | 0 | 0 | 0 |
-7.6 | -7.6 | 20.8 | 0 | 0 | 0 |
0 | 0 | 0 | 47.7 | 0 | 0 |
0 | 0 | 0 | 0 | 47.7 | 0 |
0 | 0 | 0 | 0 | 0 | 65.9 |
Shear Modulus GV18 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4275 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2783 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4150 | 0.193 | 4 |
Tm3Ga (mp-982016) | 0.0428 | 0.101 | 2 |
Tm3Si (mp-979933) | 0.0552 | 0.232 | 2 |
Ac3Tl (mp-985506) | 0.0238 | 0.000 | 2 |
Ac3In (mp-985305) | 0.0483 | 0.000 | 2 |
Sm3In (mp-1005752) | 0.0078 | 0.010 | 2 |
K (mp-972981) | 0.2834 | 0.008 | 1 |
Tl (mp-972351) | 0.2889 | 0.000 | 1 |
Hg (mp-569360) | 0.2772 | 0.001 | 1 |
Y (mp-1059189) | 0.2896 | 0.003 | 1 |
Pr (mp-1009594) | 0.2929 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Hg |
Final Energy/Atom-3.7686 eV |
Corrected Energy-30.1488 eV
Uncorrected energy = -30.1488 eV
Corrected energy = -30.1488 eV
|
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)