Final Magnetic Moment-5.000 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-2.038 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. |
Density1.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.947 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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) | <1 0 0> | <0 0 1> | 254.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 262.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 131.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 254.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 262.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 254.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 169.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 254.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 254.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 169.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 173.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 84.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 254.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 254.8 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 262.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 254.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 173.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 173.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 254.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 173.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 0> | 173.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 262.7 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 262.7 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 262.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 262.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 254.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 169.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 254.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 131.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 254.8 |
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 |
---|---|---|---|
NiH8(IO5)2 (mp-540626) | 0.6035 | 0.009 | 4 |
MgH8(IO5)2 (mp-24566) | 0.5631 | 0.012 | 4 |
ZnH4(ClO3)2 (mp-690650) | 0.5298 | 0.074 | 4 |
CoH8(IO5)2 (mp-25486) | 0.6305 | 0.011 | 4 |
MnH4(OF2)2 (mp-772667) | 0.6144 | 0.019 | 4 |
Te(HO)6 (mp-30981) | 0.5866 | 0.000 | 3 |
H5IO6 (mp-27773) | 0.6572 | 0.016 | 3 |
H5IO6 (mp-625174) | 0.6895 | 0.021 | 3 |
FeSnH12(OF)6 (mp-541314) | 0.2111 | 0.000 | 5 |
TiZnH12(OF)6 (mp-685281) | 0.1685 | 0.000 | 5 |
SiNiH12(OF)6 (mp-40144) | 0.2301 | 0.000 | 5 |
ZnSiH12(OF)6 (mp-40134) | 0.1653 | 0.000 | 5 |
CoSiH12(OF)6 (mp-25485) | 0.1793 | 0.020 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Ti_pv F O H |
Final Energy/Atom-5.4292 eV |
Corrected Energy-147.0530 eV
-147.0530 eV = -141.1584 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 1.6809 eV (MP Advanced Correction)
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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)