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 OrderingUnknown |
Formation Energy / Atom-0.744 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. |
Density8.31 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 |
sign indicates spin ↑ ↓
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.000 | 298.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 298.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 110.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.003 | 365.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.008 | 298.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.008 | 204.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.009 | 204.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.010 | 62.9 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.016 | 365.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.028 | 15.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.034 | 204.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.036 | 204.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.041 | 232.5 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.045 | 365.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.047 | 232.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.048 | 141.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.056 | 62.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.062 | 265.7 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.063 | 232.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.065 | 232.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.065 | 232.5 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.068 | 166.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.079 | 263.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.087 | 220.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.093 | 125.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.098 | 232.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.113 | 330.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.117 | 234.0 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.118 | 232.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.118 | 157.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.135 | 188.7 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.140 | 318.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.141 | 251.7 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.141 | 204.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.143 | 263.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 0.145 | 232.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.151 | 232.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.152 | 204.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.160 | 157.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.162 | 232.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.163 | 204.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.165 | 232.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.169 | 321.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.174 | 146.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.191 | 321.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.196 | 204.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.203 | 232.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.204 | 263.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.204 | 314.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.216 | 175.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
220 | 105 | 62 | 0 | 0 | 0 |
105 | 220 | 62 | 0 | 0 | 0 |
62 | 62 | 150 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -2.5 | -1.5 | 0 | 0 | 0 |
-2.5 | 6.2 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 7.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV64 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbLi(CuP)2 (mp-1024988) | 0.5533 | 0.000 | 4 |
LiY(CuP)2 (mp-1018791) | 0.6236 | 0.000 | 4 |
LiSm(CuP)2 (mp-973019) | 0.6068 | 0.000 | 4 |
TbLi(CuP)2 (mp-8220) | 0.6196 | 0.000 | 4 |
LiCe(CuP)2 (mp-1018784) | 0.5880 | 0.000 | 4 |
CaGa2 (mp-11284) | 0.1413 | 0.000 | 2 |
YbGa2 (mp-2178) | 0.1611 | 0.000 | 2 |
BaTl2 (mp-30434) | 0.1738 | 0.000 | 2 |
SrIn2 (mp-20074) | 0.1660 | 0.000 | 2 |
SrTl2 (mp-30877) | 0.2305 | 0.000 | 2 |
ZrGaAu (mp-12951) | 0.1996 | 0.000 | 3 |
YGeAu (mp-10098) | 0.1868 | 0.000 | 3 |
DyGeAu (mp-22149) | 0.1387 | 0.000 | 3 |
EuCdSn (mp-1018697) | 0.1841 | 0.000 | 3 |
HoGeAu (mp-5519) | 0.1165 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points30 |
U Values-- |
PseudopotentialsVASP PAW: Si Sc_sv Au |
Final Energy/Atom-5.7543 eV |
Corrected Energy-34.5257 eV
-34.5257 eV = -34.5257 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)