Final Magnetic Moment34.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.342 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. |
Density5.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.739 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <0 1 0> | 291.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 139.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 139.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 238.7 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 291.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 291.8 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 291.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 291.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 250.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 250.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 158.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 291.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 125.3 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 291.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 119.4 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 158.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 291.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 139.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 119.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 291.8 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 139.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 139.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 291.8 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 125.3 |
C (mp-66) | <1 1 0> | <0 1 0> | 291.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 291.8 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 139.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 238.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 139.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 291.8 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 139.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 119.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 139.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 291.8 |
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 |
---|---|---|---|
Co8As3O16 (mp-699375) | 0.1860 | 0.044 | 3 |
Ni17(As3O16)2 (mp-764249) | 0.0871 | 0.005 | 3 |
Mg17(As3O16)2 (mp-757303) | 0.1478 | 0.000 | 3 |
Mg17(As3O16)2 (mp-531778) | 0.1352 | 0.025 | 3 |
Co7(AsO6)2 (mp-24892) | 0.5498 | 0.000 | 3 |
Li2Mn3OF6 (mp-764368) | 0.5620 | 0.078 | 4 |
Li3Mn8(OF3)4 (mp-763504) | 0.3403 | 0.072 | 4 |
Li3Fe9O5F11 (mp-850170) | 0.4463 | 0.076 | 4 |
Li3Fe8O3F13 (mp-764637) | 0.3692 | 0.071 | 4 |
Li3Ni8(OF3)4 (mp-765304) | 0.3508 | 0.076 | 4 |
Al2O3 (mp-752826) | 0.7125 | 0.079 | 2 |
Al2O3 (mp-685036) | 0.7060 | 0.111 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv As O |
Final Energy/Atom-5.4384 eV |
Corrected Energy-716.7479 eV
-716.7479 eV = -598.2253 eV (uncorrected energy) - 73.5760 eV (MP Advanced Correction) - 44.9466 eV (MP Anion 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)