Final Magnetic Moment33.000 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-1.990 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density4.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + LiFeO2 |
Band Gap1.216 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 [5] |
HallC 2y |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 211.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 267.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 251.7 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 278.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 327.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 327.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 267.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 274.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 140.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 274.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 151.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 140.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 327.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 233.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 267.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 215.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 274.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 327.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 327.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 201.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 251.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 251.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 206.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 327.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 151.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 327.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 274.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 93.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 140.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 327.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 151.0 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 267.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 151.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 274.9 |
Al (mp-134) | <1 1 0> | <0 1 0> | 201.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 327.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 251.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 233.9 |
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 |
---|---|---|---|
Li2Ni5O7 (mp-767264) | 0.1321 | 0.017 | 3 |
Mn2Cd3O5 (mp-765450) | 0.1235 | 0.024 | 3 |
Li2BiO3 (mp-769002) | 0.1370 | 0.032 | 3 |
Li5V7O12 (mp-764746) | 0.1288 | 0.369 | 3 |
Li5Fe11O16 (mp-762692) | 0.1295 | 0.043 | 3 |
Li4Fe3TeO8 (mp-771580) | 0.1189 | 0.480 | 4 |
Li5Ti2Ni5O12 (mp-770539) | 0.1281 | 0.030 | 4 |
Li4Cr3NiO8 (mp-770046) | 0.1130 | 0.017 | 4 |
Li5Cr2Fe5O12 (mp-773222) | 0.1028 | 1.290 | 4 |
Li3V2FeO6 (mp-771840) | 0.1268 | 0.014 | 4 |
LiTe3 (mp-27466) | 0.2591 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2981 | 0.248 | 2 |
AgBr (mp-570301) | 0.2830 | 0.042 | 2 |
In2Se3 (mp-20830) | 0.2876 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2520 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5685 | 0.005 | 5 |
Hg (mp-982872) | 0.4116 | 0.020 | 1 |
Sb (mp-632286) | 0.3877 | 0.059 | 1 |
Te (mp-570459) | 0.4567 | 0.044 | 1 |
Te (mp-10654) | 0.4445 | 0.047 | 1 |
Te (mp-105) | 0.3358 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-6.1833 eV |
Corrected Energy-175.9582 eV
-175.9582 eV = -148.3997 eV (uncorrected energy) - 19.1310 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)