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 / Atom-0.313 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. |
Density7.41 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 193.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 222.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 193.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 222.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 157.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 111.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 157.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 193.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 222.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 222.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 111.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 111.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 193.0 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 222.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 111.4 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 111.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 157.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 193.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 111.4 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 157.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 157.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 111.4 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 157.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 111.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 222.9 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 222.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 111.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 157.6 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 193.0 |
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 |
---|---|---|---|
Mn23C6 (mp-542830) | 0.3522 | 0.000 | 2 |
Fe23B6 (mp-542758) | 0.2823 | 0.020 | 2 |
Ni23B6 (mp-20962) | 0.2560 | 0.023 | 2 |
Co23B6 (mp-639154) | 0.3346 | 0.027 | 2 |
Cr23C6 (mp-723) | 0.2838 | 0.000 | 2 |
Zr2(Ni7B2)3 (mp-5172) | 0.1155 | 0.000 | 3 |
Cr21(WC3)2 (mp-641575) | 0.1297 | 0.000 | 3 |
Sc2(Ni7B2)3 (mp-647205) | 0.0818 | 0.000 | 3 |
Ni20(SnB2)3 (mp-29724) | 0.1231 | 0.008 | 3 |
Zr2(Co7B2)3 (mp-541854) | 0.1461 | 0.015 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: B Mg_pv Ni_pv |
Final Energy/Atom-5.8434 eV |
Corrected Energy-169.4600 eV
-169.4600 eV = -169.4600 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)