Final Magnetic Moment0.027 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.592 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.166 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. |
Density4.38 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 340.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 340.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 170.4 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 195.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 312.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 227.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 188.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 113.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 312.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 340.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 369.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 142.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 188.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 340.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 369.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 227.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 188.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 312.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 340.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 284.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 312.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 255.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 198.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 340.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 189.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 170.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 369.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 198.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 85.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 198.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 198.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 312.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 369.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 284.1 |
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 |
---|---|---|---|
Al2NiO4 (mp-699371) | 0.1028 | 0.005 | 3 |
Al2NiO4 (mp-698649) | 0.1048 | 0.004 | 3 |
Al2NiO4 (mp-705646) | 0.0990 | 0.010 | 3 |
Al2NiO4 (mp-705610) | 0.0991 | 0.009 | 3 |
Al2NiO4 (mvc-16266) | 0.1054 | 0.006 | 3 |
Li5Mn2Fe17O32 (mp-777733) | 0.1368 | 0.070 | 4 |
Li5Fe7O3F13 (mp-764872) | 0.1532 | 0.053 | 4 |
Li5Fe7O3F13 (mp-851009) | 0.1414 | 0.053 | 4 |
Li3Fe3OF7 (mp-764593) | 0.1351 | 0.045 | 4 |
Li3Zn(Fe5O8)4 (mp-771780) | 0.1325 | 0.067 | 4 |
Fe3O4 (mp-715491) | 0.1914 | 0.015 | 2 |
Fe3O4 (mp-542433) | 0.2193 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.1609 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.2110 | 0.015 | 2 |
Fe3O4 (mp-715558) | 0.2298 | 0.076 | 2 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.2116 | 0.007 | 5 |
Li4Cr3Co3(TeO8)2 (mp-775136) | 0.2191 | 0.035 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.2168 | 0.009 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.2177 | 0.054 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2058 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6724 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6564 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6677 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6709 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6712 | 0.661 | 6 |
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-6.6046 eV |
Corrected Energy-716.8719 eV
-716.8719 eV = -647.2476 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 30.2960 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)