Final Magnetic Moment15.000 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-1.802 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Fe2NiO4 + LiNiSbO4 + Li3Ni2SbO6 + LiSbO3 |
Band Gap0.660 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> | 222.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 222.5 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 332.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 174.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 222.5 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 332.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 222.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 134.7 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 265.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 159.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 202.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 269.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 222.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.5 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.1 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 265.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 292.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 202.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 202.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 291.5 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 332.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 222.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 332.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 159.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.8 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 332.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 174.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 286.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 292.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 159.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 127.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 202.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 349.7 |
BN (mp-984) | <1 0 1> | <1 0 1> | 202.1 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 293.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 222.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 292.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 269.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 214.0 |
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 |
---|---|---|---|
Ca(MoO2)2 (mvc-6227) | 0.3522 | 0.222 | 3 |
Ca(FeO2)2 (mvc-6160) | 0.3644 | 0.119 | 3 |
Mg(MoO2)2 (mvc-6124) | 0.3663 | 0.192 | 3 |
Zn(MoO2)2 (mvc-6365) | 0.3181 | 0.186 | 3 |
Ca(FeO2)2 (mvc-10385) | 0.3336 | 0.074 | 3 |
Li3V3O5F3 (mp-766656) | 0.2674 | 0.084 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2539 | 0.040 | 4 |
Li4Nb3Fe5O16 (mp-770110) | 0.1939 | 0.077 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2493 | 0.064 | 4 |
Li4Co5Te3O16 (mp-781593) | 0.2543 | 0.096 | 4 |
Ge3N4 (mp-641541) | 0.5678 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.5874 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5630 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.5861 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.5832 | 0.073 | 2 |
Li4Fe2Co3Sb3O16 (mp-764902) | 0.1388 | 0.079 | 5 |
Li4Mn2Ni3Sb3O16 (mp-767741) | 0.1441 | 0.080 | 5 |
Li4Nb3Fe2Ni3O16 (mp-764250) | 0.1741 | 0.092 | 5 |
Li4Cu2Ni3Sb3O16 (mp-781690) | 0.1334 | 0.077 | 5 |
Li4Fe2Cu3Sb3O16 (mp-767936) | 0.1582 | 0.082 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv Sb O |
Final Energy/Atom-5.7399 eV |
Corrected Energy-183.9132 eV
-183.9132 eV = -160.7185 eV (uncorrected energy) - 11.9580 eV (MP Advanced Correction) - 11.2366 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)