Final Magnetic Moment0.003 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-0.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.370 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. |
Density7.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmI3 + 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> | 170.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 299.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 294.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 140.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 279.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 299.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 202.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 282.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 209.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 299.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 209.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 282.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 121.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 202.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 282.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 176.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 282.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 202.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 202.0 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 294.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 299.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 176.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 213.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 282.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 121.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.2 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 245.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 282.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 170.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 323.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 294.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
41 | 37 | 21 | 0 | 0 | 0 |
37 | 41 | 21 | 0 | 0 | 0 |
21 | 21 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
154.2 | -138 | -6.6 | 0 | 0 | 0 |
-138 | 154.2 | -6.6 | 0 | 0 | 0 |
-6.6 | -6.6 | 24.9 | 0 | 0 | 0 |
0 | 0 | 0 | 146.9 | 0 | 0 |
0 | 0 | 0 | 0 | 146.9 | 0 |
0 | 0 | 0 | 0 | 0 | 584.5 |
Shear Modulus GV7 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR3 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH32 GPa |
Elastic Anisotropy5.17 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2583 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2059 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4017 | 0.193 | 4 |
NaBi3 (mp-972941) | 0.0078 | 0.042 | 2 |
ScAu3 (mp-972895) | 0.0078 | 0.058 | 2 |
Mg3Cd (mp-30490) | 0.0081 | 0.000 | 2 |
Rb (mp-975129) | 0.0140 | 0.010 | 1 |
Cu (mp-989782) | 0.0139 | 0.008 | 1 |
Ar (mp-568145) | 0.0149 | 0.000 | 1 |
Ag (mp-10597) | 0.0146 | 0.008 | 1 |
Ba (mp-56) | 0.0142 | 0.016 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 I |
Final Energy/Atom-4.0141 eV |
Corrected Energy-32.1129 eV
-32.1129 eV = -32.1129 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)