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-2.113 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.007 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 263.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 204.7 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.002 | 270.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.002 | 221.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.002 | 156.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 87.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.003 | 156.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.003 | 263.2 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.003 | 270.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.004 | 204.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.005 | 117.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.005 | 221.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.006 | 292.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.007 | 87.7 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.010 | 156.3 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 0.010 | 244.0 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.010 | 156.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.010 | 341.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.011 | 156.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.012 | 87.7 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.012 | 270.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.013 | 117.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.015 | 234.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.015 | 87.7 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.019 | 156.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.020 | 87.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 0.021 | 273.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.021 | 87.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.022 | 195.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.022 | 341.7 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 0.022 | 273.5 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.023 | 221.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.023 | 273.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.025 | 312.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.025 | 312.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 0.025 | 273.5 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.027 | 273.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.028 | 312.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.028 | 312.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 1> | 0.028 | 221.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.029 | 273.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.033 | 117.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.039 | 29.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.039 | 78.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.041 | 97.6 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.043 | 244.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.043 | 97.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.043 | 273.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.046 | 221.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.048 | 117.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
63 | 22 | 6 | 2 | -0 | 0 |
22 | 63 | 6 | -2 | 0 | 0 |
6 | 6 | 8 | 0 | 0 | 0 |
2 | -2 | 0 | 9 | 0 | 0 |
-0 | 0 | 0 | 0 | 9 | 2 |
0 | 0 | 0 | 0 | 2 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.1 | -6 | -9.5 | -6 | 1.3 | 0 |
-6 | 19.1 | -9.5 | 6 | -1.3 | 0 |
-9.5 | -9.5 | 132.7 | 0 | 0 | 0 |
-6 | 6 | 0 | 117.3 | 0 | -2.6 |
1.3 | -1.3 | 0 | 0 | 117.3 | -11.9 |
0 | 0 | 0 | -2.6 | -11.9 | 50.2 |
Shear Modulus GV14 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH15 GPa |
Elastic Anisotropy4.52 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn(ReO4)2 (mp-627380) | 0.1085 | 0.000 | 3 |
Co(ReO4)2 (mp-31516) | 0.0875 | 0.000 | 3 |
Mn(ReO4)2 (mp-31907) | 0.1851 | 0.001 | 3 |
Re2NiO8 (mp-32311) | 0.0444 | 0.000 | 3 |
Zr(MoO4)2 (mp-510456) | 0.1308 | 0.000 | 3 |
ZrP2(HO3)2 (mp-24030) | 0.3435 | 0.000 | 4 |
ZnB2(CN)8 (mp-569303) | 0.6169 | 0.434 | 4 |
ZrP2(HO3)2 (mp-643013) | 0.4438 | 0.003 | 4 |
HgB2(CN)8 (mp-567699) | 0.6185 | 0.511 | 4 |
KV2SbO8 (mp-19496) | 0.5452 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.7418 | 0.115 | 2 |
Cr3O8 (mp-557959) | 0.4861 | 0.048 | 2 |
FeH4S2NO8 (mp-703668) | 0.6082 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Re_pv O |
Final Energy/Atom-7.5779 eV |
Corrected Energy-88.8526 eV
Uncorrected energy = -83.3566 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -88.8526 eV
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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)