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 / Atom0.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.305 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi |
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 MauguinP6/mmm [191] |
Hall-P 6 2 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 115.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.001 | 115.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.023 | 52.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.023 | 127.7 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.027 | 206.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.028 | 158.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.034 | 255.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.035 | 116.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.037 | 52.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.045 | 150.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.054 | 79.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.054 | 255.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.067 | 177.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.069 | 97.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.075 | 144.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.079 | 203.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.090 | 194.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.093 | 79.0 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.093 | 116.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.094 | 210.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.094 | 127.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.097 | 113.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.097 | 91.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.102 | 124.7 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 0.104 | 134.2 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.106 | 116.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.112 | 90.9 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.119 | 177.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.119 | 48.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.126 | 73.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.130 | 48.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.134 | 102.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.135 | 98.4 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 0.140 | 216.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.143 | 137.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.143 | 39.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.143 | 288.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.144 | 68.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.150 | 91.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | 0.152 | 90.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.167 | 35.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.167 | 183.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 0.168 | 187.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.169 | 80.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.170 | 78.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.173 | 71.6 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 1> | 0.175 | 250.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.176 | 143.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.178 | 216.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.183 | 103.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 109 | 35 | 0 | 0 | 0 |
109 | 165 | 35 | 0 | 0 | 0 |
35 | 35 | 295 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -7.1 | -0.4 | 0 | 0 | 0 |
-7.1 | 10.8 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 12.4 | 0 | 0 |
0 | 0 | 0 | 0 | 12.4 | 0 |
0 | 0 | 0 | 0 | 0 | 35.7 |
Shear Modulus GV68 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy2.08 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeAs (mp-1018785) | 0.4338 | 0.526 | 3 |
LiMg2Al (mp-1015814) | 0.4550 | 0.331 | 3 |
AlCo2Si (mp-1015811) | 0.6920 | 1.063 | 3 |
AlCo2Si (mp-1015831) | 0.6793 | 1.063 | 3 |
GaSb (mp-684664) | 0.0963 | 0.194 | 2 |
AlFe (mp-985578) | 0.0764 | 0.788 | 2 |
CeCd2 (mp-622107) | 0.2737 | 0.431 | 2 |
Ti3Ga (mp-672250) | 0.3598 | 0.531 | 2 |
AlFe (mp-985615) | 0.0571 | 0.788 | 2 |
Ba (mp-605790) | 0.0445 | 0.175 | 1 |
Sr (mp-19858) | 0.0031 | 0.236 | 1 |
Mo (mp-1056004) | 0.1586 | 0.871 | 1 |
He (mp-754382) | 0.1373 | 0.004 | 1 |
Fe (mp-1096950) | 0.1422 | 0.477 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si |
Final Energy/Atom-5.1200 eV |
Corrected Energy-5.1200 eV
-5.1200 eV = -5.1200 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)