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 OrderingNM |
Formation Energy / Atom-1.805 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.334 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. |
Density4.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Al2NiO4 + O2 |
Band Gap0.004 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 1 1> | 85.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 182.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 311.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 156.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 195.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 320.9 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 213.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 178.2 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 73.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 273.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 292.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 195.4 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 85.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 200.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 342.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 73.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 213.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 245.0 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 1 0> | 146.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 155.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 178.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 44.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 213.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 78.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 182.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 195.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 182.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 109.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 173.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 111.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 155.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 107.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 292.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 171.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 73.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 299.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 133.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 213.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 156.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 178.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 245.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 173.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 292.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 66.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 292.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 171.1 |
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 |
---|---|---|---|
ZrCrO3 (mp-770605) | 0.3290 | 0.085 | 3 |
ZrCoO3 (mp-769850) | 0.3353 | 0.079 | 3 |
HfFeO3 (mp-769682) | 0.1728 | 0.383 | 3 |
LaBiO3 (mp-755003) | 0.4544 | 0.041 | 3 |
LiFeF3 (mp-776138) | 0.4004 | 0.063 | 3 |
Li3V4SnO12 (mp-775037) | 0.5039 | 0.069 | 4 |
LiMnOF2 (mp-766798) | 0.4488 | 0.078 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.4769 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.4793 | 0.030 | 4 |
LiCoOF2 (mp-849507) | 0.4892 | 0.345 | 4 |
Fe2O3 (mp-715276) | 0.4689 | 0.086 | 2 |
Cr3N2 (mp-1014444) | 0.4562 | 0.155 | 2 |
Fe2O3 (mp-542309) | 0.4827 | 0.131 | 2 |
Rh2O3 (mp-1716) | 0.4661 | 0.026 | 2 |
Al2O3 (mp-1938) | 0.4730 | 0.093 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.6754 | 0.075 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6556 | 0.083 | 5 |
CaLaTaCrO6 (mvc-10008) | 0.6814 | 0.035 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.6741 | 0.092 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.7037 | 0.292 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Al Ni_pv O |
Final Energy/Atom-5.8250 eV |
Corrected Energy-133.5842 eV
-133.5842 eV = -116.5007 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 8.4275 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)