Final Magnetic Moment1.231 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-0.384 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. |
Density4.87 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.001 | 199.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 22.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.001 | 155.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.002 | 155.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.004 | 22.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.007 | 88.6 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.008 | 66.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.013 | 66.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 0.020 | 271.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.021 | 66.5 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 1> | 0.031 | 271.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.032 | 165.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.033 | 310.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.034 | 110.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.039 | 66.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.040 | 194.1 |
BN (mp-984) | <1 0 0> | <1 0 1> | 0.040 | 38.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.041 | 286.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.041 | 354.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.042 | 349.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.047 | 159.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.049 | 116.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.051 | 194.1 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.054 | 297.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.057 | 66.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.058 | 66.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.060 | 191.2 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.061 | 155.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.068 | 66.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.080 | 286.8 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.083 | 194.1 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.085 | 286.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.087 | 194.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.087 | 286.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.091 | 265.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.092 | 155.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.094 | 194.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.098 | 155.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.103 | 199.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.104 | 165.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.106 | 220.8 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.107 | 38.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.111 | 127.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.115 | 22.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.116 | 55.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.119 | 66.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.119 | 288.1 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.120 | 38.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.120 | 31.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.122 | 276.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
121 | 60 | 25 | 0 | 0 | 0 |
60 | 121 | 25 | 0 | 0 | 0 |
25 | 25 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 40 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.1 | -5.3 | -1.1 | 0 | 0 | 0 |
-5.3 | 11.1 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 8.3 | 0 | 0 | 0 |
0 | 0 | 0 | 25.3 | 0 | 0 |
0 | 0 | 0 | 0 | 25.3 | 0 |
0 | 0 | 0 | 0 | 0 | 32.8 |
Shear Modulus GV39 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Gd2Tl (mp-579628) | 0.0072 | 0.000 | 2 |
Gd2In (mp-638079) | 0.0022 | 0.000 | 2 |
Dy2In (mp-21351) | 0.0018 | 0.000 | 2 |
Sm2Tl (mp-319) | 0.0022 | 0.000 | 2 |
Tb2In (mp-20608) | 0.0083 | 0.000 | 2 |
MnAlPt (mp-10892) | 0.0723 | 0.057 | 3 |
FeCoGe (mp-1025047) | 0.0577 | 0.044 | 3 |
CrCoGe (mp-10394) | 0.0050 | 0.065 | 3 |
CoNiSn (mp-20237) | 0.0192 | 0.156 | 3 |
TiGaPt (mp-22662) | 0.0285 | 0.000 | 3 |
Ti (mp-72) | 0.0734 | 0.000 | 1 |
Hf (mp-1009460) | 0.0892 | 0.041 | 1 |
Hg (mp-10861) | 0.4948 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv In_d |
Final Energy/Atom-5.5119 eV |
Corrected Energy-33.0714 eV
-33.0714 eV = -33.0714 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)