Final Magnetic Moment0.439 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-1.598 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.237 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. |
Density4.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(Cu3O4)2 + Li4Mn5O12 + LiSbO3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 171.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 245.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 368.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 322.3 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 254.1 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 264.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 210.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 264.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 317.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 330.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 368.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 317.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 210.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 337.8 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 198.1 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 293.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 215.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 210.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 317.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 317.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 332.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 215.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 317.6 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 198.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 289.8 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 176.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 228.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 1> | 198.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 337.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 173.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 -1 0> | 235.1 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 322.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 231.9 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 245.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 -1> | 254.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 0> | 293.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 228.9 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 0> | 176.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 199.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 -1> | 190.6 |
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 |
---|---|---|---|
Fe2CuO4 (mp-705659) | 0.2477 | 0.589 | 3 |
Mg(SnO2)2 (mvc-9524) | 0.2193 | 0.284 | 3 |
Zn(SnO2)2 (mvc-9533) | 0.2332 | 0.247 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2586 | 0.499 | 3 |
Fe13Cu5O24 (mp-763652) | 0.2569 | 0.117 | 3 |
Li2TiMn3O8 (mp-771575) | 0.1914 | 0.112 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.2068 | 0.058 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.1785 | 0.112 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2182 | 0.230 | 4 |
Li4Co5Sb3O16 (mp-771118) | 0.2140 | 0.225 | 4 |
Si3N4 (mp-641539) | 0.4019 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3659 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.4319 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4128 | 0.060 | 2 |
Fe3O4 (mp-715811) | 0.4416 | 0.037 | 2 |
Li4Nb3V3(NiO8)2 (mp-771722) | 0.1788 | 0.104 | 5 |
Li4Cr3Cu3(TeO8)2 (mp-770549) | 0.1564 | 0.021 | 5 |
Li4Mn3Co2Sb3O16 (mp-851031) | 0.1594 | 0.068 | 5 |
Li4Fe3Cu3(TeO8)2 (mp-777916) | 0.1698 | 5.769 | 5 |
Li4Mn2Nb3V3O16 (mp-762830) | 0.1881 | 0.237 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7464 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cu_pv Sb O |
Final Energy/Atom-5.8324 eV |
Corrected Energy-179.3032 eV
Uncorrected energy = -163.3072 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Corrected energy = -179.3032 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)