Final Magnetic Moment21.024 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-1.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density4.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Fe2NiO4 + Ni |
Band Gap1.194 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 MauguinC2/m [12] |
Hall-C 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 -1> | 216.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 203.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 284.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 305.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 254.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 307.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 216.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 320.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 320.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 178.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 144.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 152.6 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 216.6 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 254.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 320.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 284.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 203.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 241.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 178.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 178.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 160.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 288.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 204.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 178.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 106.8 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 160.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 187.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 185.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 50.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 62.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 356.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 284.9 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 152.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 284.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 256.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 241.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 249.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 142.4 |
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 |
---|---|---|---|
MnCd9O10 (mp-761360) | 0.1282 | 0.007 | 3 |
LiMn2O3 (mp-770537) | 0.1323 | 0.028 | 3 |
Li2RuO3 (mp-556988) | 0.1122 | 0.005 | 3 |
Li2RuO3 (mp-4630) | 0.1305 | 0.005 | 3 |
Li3Cu5O8 (mp-771644) | 0.1076 | 0.120 | 3 |
Li3V4FeO8 (mp-775775) | 0.0850 | 0.083 | 4 |
Li2CrCuO4 (mp-773344) | 0.0987 | 0.030 | 4 |
Li2FeCuO4 (mp-773313) | 0.0887 | 0.043 | 4 |
Li2CrCuO4 (mp-773309) | 0.0937 | 0.029 | 4 |
Li3Fe4CoO8 (mp-769797) | 0.0351 | 0.024 | 4 |
In2Se3 (mp-1068548) | 0.2411 | 0.530 | 2 |
VO (mp-714885) | 0.2437 | 0.018 | 2 |
KN (mp-1064647) | 0.2460 | 1.464 | 2 |
SrN (mp-1078609) | 0.2322 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.1959 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7057 | 0.139 | 5 |
Hg (mp-982872) | 0.2589 | 0.020 | 1 |
Se (mp-7755) | 0.2956 | 0.181 | 1 |
Te (mp-10654) | 0.2953 | 0.047 | 1 |
Te (mp-105) | 0.2515 | 0.047 | 1 |
P (mp-53) | 0.3147 | 0.144 | 1 |
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 O |
Final Energy/Atom-6.0232 eV |
Corrected Energy-113.4329 eV
Uncorrected energy = -96.3719 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -113.4329 eV
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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)