Final Magnetic Moment20.000 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-1.952 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + CoO + Li2MnO3 |
Band Gap0.001 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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 346.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 213.9 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 213.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 269.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 352.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 77.0 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 354.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 236.2 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 213.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 236.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 277.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 196.2 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 166.4 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 236.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 269.4 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 -1> | 213.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 190.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 268.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 269.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 269.4 |
KCl (mp-23193) | <1 1 1> | <1 -1 -1> | 213.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 192.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 213.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 267.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 269.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.3 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 189.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 308.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 236.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 277.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 135.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 307.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 160.5 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 55.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 269.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 190.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 246.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 135.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 235.4 |
TePb (mp-19717) | <1 1 1> | <1 -1 -1> | 213.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 244.3 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 154.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 117.7 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 141.7 |
LiF (mp-1138) | <1 0 0> | <1 -1 1> | 166.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 269.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 268.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 307.8 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 213.9 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 193.5 |
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 |
---|---|---|---|
Na7Ni17O24 (mp-764377) | 0.2484 | 0.037 | 3 |
Na2BiO3 (mp-780618) | 0.2131 | 0.070 | 3 |
Li7V5O12 (mp-776654) | 0.2379 | 0.035 | 3 |
Li4WO5 (mp-566981) | 0.1782 | 0.000 | 3 |
Li4MoO5 (mp-19117) | 0.1997 | 0.000 | 3 |
Li4VO3F2 (mp-764753) | 0.1899 | 0.088 | 4 |
Li3VO3F (mp-764917) | 0.1844 | 0.090 | 4 |
Li5Mn3V2O10 (mp-771627) | 0.1543 | 0.050 | 4 |
Li3Mn(OF)2 (mp-767557) | 0.2054 | 0.168 | 4 |
Li5Mn3(FeO5)2 (mp-763788) | 0.1557 | 0.028 | 4 |
Te2Au (mp-1662) | 0.4981 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3663 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.5545 | 0.009 | 2 |
BaO (mp-776658) | 0.5297 | 0.019 | 2 |
Te2Au (mp-567525) | 0.4339 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4491 | 0.005 | 5 |
Sb (mp-632286) | 0.6199 | 0.059 | 1 |
Bi (mp-567379) | 0.6604 | 0.062 | 1 |
Bi (mp-23152) | 0.6902 | 0.000 | 1 |
Te (mp-570459) | 0.5551 | 0.044 | 1 |
Sb (mp-104) | 0.7099 | 0.000 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Co O |
Final Energy/Atom-6.1973 eV |
Corrected Energy-139.7593 eV
-139.7593 eV = -123.9458 eV (uncorrected energy) - 8.7906 eV (MP Advanced Correction) - 7.0229 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)