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 / Atom-0.547 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. |
Density4.54 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.004 | 261.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.004 | 156.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.016 | 271.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.019 | 261.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.020 | 156.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.021 | 196.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.022 | 203.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.023 | 165.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.024 | 203.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.025 | 271.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.026 | 196.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.031 | 178.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.033 | 288.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.034 | 123.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.034 | 123.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.039 | 288.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.048 | 220.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.049 | 203.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.049 | 271.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.054 | 261.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 0.054 | 274.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.059 | 274.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.062 | 313.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.063 | 220.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.065 | 165.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.069 | 271.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.073 | 271.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.074 | 96.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.078 | 123.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.082 | 165.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.084 | 78.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.086 | 203.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.093 | 275.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.095 | 203.8 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.099 | 271.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.108 | 135.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 0.112 | 291.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.113 | 203.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.118 | 249.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.124 | 261.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.131 | 220.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.135 | 343.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.136 | 313.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.137 | 313.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.143 | 156.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.145 | 261.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.151 | 117.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.152 | 313.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.153 | 67.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.154 | 196.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 78 | 32 | 0 | 0 | 0 |
78 | 190 | 32 | 0 | 0 | 0 |
32 | 32 | 119 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -2.5 | -1.1 | 0 | 0 | 0 |
-2.5 | 6.5 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 9 | 0 | 0 | 0 |
0 | 0 | 0 | 47.2 | 0 | 0 |
0 | 0 | 0 | 0 | 47.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.9 |
Shear Modulus GV43 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy1.51 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2NdGe (mp-1025473) | 0.7181 | 0.164 | 3 |
SrGaCu2 (mp-30580) | 0.3501 | 0.000 | 3 |
BaGaCu2 (mp-1008511) | 0.3450 | 0.000 | 3 |
SrNi2Ge (mp-12520) | 0.2525 | 0.000 | 3 |
Li2PrGe (mp-1079867) | 0.6742 | 0.170 | 3 |
PuPt4 (mp-567853) | 0.6860 | 0.143 | 2 |
PuPt4 (mp-27659) | 0.6692 | 0.143 | 2 |
ReB3 (mp-7839) | 0.4423 | 1.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Si Ni_pv |
Final Energy/Atom-5.2924 eV |
Corrected Energy-42.1969 eV
Uncorrected energy = -42.3389 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -42.1969 eV
|
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)