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 / Atom0.354 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.394 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoN + N2 |
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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 274.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 276.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 352.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 203.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 313.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 332.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 274.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 156.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 166.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 332.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 195.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 55.4 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 55.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 203.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 332.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 156.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 110.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 271.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 313.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 203.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 271.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 221.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 203.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 67.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 221.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 352.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 271.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 195.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 195.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 313.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 67.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 271.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Si3NiO8 (mp-767953) | 0.7365 | 0.082 | 4 |
Li6CaCeO6 (mp-556301) | 0.7068 | 0.025 | 4 |
LiNiSnO4 (mp-771613) | 0.6885 | 0.008 | 4 |
LiFeSbO4 (mp-771926) | 0.6912 | 0.003 | 4 |
LiVCuO4 (mp-775214) | 0.7168 | 0.101 | 4 |
RhN3 (mp-2118) | 0.1897 | 0.441 | 2 |
P3Ir (mp-13853) | 0.4633 | 0.000 | 2 |
P3Pd (mp-1021498) | 0.2150 | 0.060 | 2 |
NiP3 (mp-2301) | 0.4129 | 0.000 | 2 |
P3Rh (mp-1357) | 0.4363 | 0.000 | 2 |
Ge3Rh2Se3 (mp-976401) | 0.5143 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.5358 | 0.000 | 3 |
Zn(SnO2)2 (mvc-6532) | 0.5456 | 0.124 | 3 |
Mg(SnO2)2 (mvc-6497) | 0.5678 | 0.110 | 3 |
MnFeO3 (mp-691168) | 0.5763 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points7 |
U Values-- |
PseudopotentialsVASP PAW: N Co |
Final Energy/Atom-7.3874 eV |
Corrected Energy-118.1982 eV
-118.1982 eV = -118.1982 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)