Final Magnetic Moment0.013 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-1.040 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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> | 101.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 145.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.3 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 254.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 109.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 284.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 226.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 240.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 226.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 226.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 286.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 63.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 153.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 254.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 218.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 87.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 254.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 254.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 339.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.4 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 286.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 212.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 222.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 65.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 226.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 305.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 226.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 226.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 113.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 188.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 159.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 198.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 81.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 141.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 113.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 115 | 74 | 0 | 0 | 0 |
115 | 211 | 74 | 0 | 0 | 0 |
74 | 74 | 152 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -3.2 | -1.9 | 0 | 0 | 0 |
-3.2 | 7.2 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 8.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.6 | 0 | 0 |
0 | 0 | 0 | 0 | 18.6 | 0 |
0 | 0 | 0 | 0 | 0 | 20.9 |
Shear Modulus GV52 GPa |
Bulk Modulus KV123 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH119 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSeF (mp-7738) | 0.0086 | 0.000 | 3 |
BaAgAs (mp-7359) | 0.0087 | 0.000 | 3 |
EuZnGe (mp-9873) | 0.0136 | 0.000 | 3 |
SrZnSn (mp-1019279) | 0.0071 | 0.000 | 3 |
CaZnSi (mp-16266) | 0.0116 | 0.000 | 3 |
CeGa2 (mp-2209) | 0.0158 | 0.000 | 2 |
HoGa2 (mp-1256) | 0.0072 | 0.000 | 2 |
TbSi2 (mp-1535) | 0.0144 | 0.030 | 2 |
ErGa2 (mp-2422) | 0.0189 | 0.000 | 2 |
DyGa2 (mp-20064) | 0.0048 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ni_pv As |
Final Energy/Atom-6.0924 eV |
Corrected Energy-18.2773 eV
-18.2773 eV = -18.2773 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)