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 OrderingAFM |
Formation Energy / Atom-2.735 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2NiO4 |
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 MauguinImma [74] |
Hall-I 2b 2 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 232.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 332.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 332.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 325.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 190.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 265.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 149.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 172.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 223.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 139.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 332.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 278.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 58.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 66.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 232.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 66.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 232.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 265.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 265.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 139.3 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 332.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 185.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 304.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 47.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 57.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 114.8 |
BN (mp-984) | <0 0 1> | <0 1 1> | 114.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 237.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 185.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 233.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 232.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 332.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 232.2 |
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 |
---|---|---|---|
YCr2O4 (mvc-13339) | 0.1448 | 0.192 | 3 |
Li(CoO2)2 (mp-774082) | 0.1035 | 0.000 | 3 |
Fe9Cu3O16 (mp-868046) | 0.1407 | 0.430 | 3 |
Mg(MnS2)2 (mvc-12966) | 0.1345 | 0.057 | 3 |
Mn2CuO4 (mp-36921) | 0.1420 | 0.072 | 3 |
Li2Co3NiO8 (mp-762296) | 0.1092 | 0.205 | 4 |
Li2CrFe3O8 (mp-775460) | 0.1303 | 1.234 | 4 |
Li2MnCo3O8 (mp-761940) | 0.1283 | 0.068 | 4 |
Li2Cr3SbO8 (mp-775393) | 0.1291 | 0.211 | 4 |
LiMn2Fe3O8 (mp-770029) | 0.1237 | 0.071 | 4 |
Co3O4 (mp-559191) | 0.1829 | 0.046 | 2 |
In3S4 (mp-556597) | 0.2267 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.2062 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.2219 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2402 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3253 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3376 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2781 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3181 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3298 | 0.035 | 5 |
Explore more synthesis descriptions for materials of composition Al2NiO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Al Ni_pv O |
Final Energy/Atom-6.7483 eV |
Corrected Energy-208.8443 eV
-208.8443 eV = -188.9517 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.6560 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)