Final Magnetic Moment0.073 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-0.544 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. |
Density5.62 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 MauguinP3112 [151] |
HallP 31 2c (0 0 1) |
Point Group32 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 293.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 158.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 180.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 258.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 146.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 220.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 270.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 293.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 338.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 73.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 203.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 220.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 293.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 230.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 220.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 146.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 307.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 361.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 361.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 203.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 361.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 67.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 293.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.3 |
BN (mp-984) | <1 0 0> | <1 0 1> | 76.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 67.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 220.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 293.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 22.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 73.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
454 | 117 | 133 | 0 | -21 | 0 |
117 | 454 | 133 | 0 | 21 | 0 |
133 | 133 | 474 | 0 | 0 | 0 |
0 | 0 | 0 | 189 | 0 | 21 |
-21 | 21 | 0 | 0 | 189 | 0 |
0 | 0 | 0 | 21 | 0 | 169 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.5 | -0.6 | 0 | 0.3 | 0 |
-0.5 | 2.5 | -0.6 | 0 | -0.3 | 0 |
-0.6 | -0.6 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 5.4 | 0 | -0.7 |
0.3 | -0.3 | 0 | 0 | 5.4 | 0 |
0 | 0 | 0 | -0.7 | 0 | 6 |
Shear Modulus GV176 GPa |
Bulk Modulus KV238 GPa |
Shear Modulus GR173 GPa |
Bulk Modulus KR238 GPa |
Shear Modulus GVRH175 GPa |
Bulk Modulus KVRH238 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2(NiO2)3 (mp-762391) | 0.2530 | 0.039 | 3 |
Li2V3O6 (mp-762271) | 0.2339 | 0.050 | 3 |
Li3Fe7O12 (mp-762465) | 0.2501 | 0.107 | 3 |
Li3V7O12 (mp-762285) | 0.2526 | 0.078 | 3 |
Li2Ti3O6 (mp-760539) | 0.2376 | 0.064 | 3 |
Li4Ti3V3O12 (mp-763632) | 0.2097 | 0.065 | 4 |
Li4Mn3Cr3O12 (mp-780214) | 0.2241 | 0.044 | 4 |
Li4Cr3(FeO4)3 (mp-780090) | 0.1972 | 1.279 | 4 |
Li4V3Cr3O12 (mp-850080) | 0.2263 | 0.053 | 4 |
Li2V2CrO6 (mp-849330) | 0.2264 | 0.482 | 4 |
Ni6O7 (mp-767815) | 0.2911 | 0.047 | 2 |
V8C7 (mp-542730) | 0.2871 | 0.007 | 2 |
Yb43Se45 (mp-684686) | 0.2998 | 0.196 | 2 |
Nb6C5 (mp-2760) | 0.1357 | 0.000 | 2 |
Ni6Cl7 (mp-1022720) | 0.2594 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5415 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv C |
Final Energy/Atom-9.6926 eV |
Corrected Energy-319.8561 eV
-319.8561 eV = -319.8561 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)