Final Magnetic Moment6.999 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-2.310 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.112 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2Ti3MnO8 |
Band Gap0.729 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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> | <1 0 0> | 100.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 110.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 165.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 277.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 332.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 100.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 117.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 221.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 165.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 183.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 166.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 165.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 259.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 166.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 165.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 277.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 200.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 277.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.2 |
BN (mp-984) | <0 0 1> | <1 0 1> | 235.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 305.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 305.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 200.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 166.2 |
Al (mp-134) | <1 1 0> | <0 1 1> | 165.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 244.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 165.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 305.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 244.4 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 305.5 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 235.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 55.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 332.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 305.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 305.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 305.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 165.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 183.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 55.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 332.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 100.4 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 114.7 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 117.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 332.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 305.5 |
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 |
---|---|---|---|
Ca(MoO2)2 (mvc-6227) | 0.2934 | 0.228 | 3 |
MgMn2O4 (mp-705625) | 0.2889 | 0.050 | 3 |
Li9Mn15O32 (mp-769450) | 0.2938 | 0.866 | 3 |
MgMn2O4 (mvc-10190) | 0.2839 | 0.549 | 3 |
Mn2ZnO4 (mvc-10371) | 0.2942 | 1.062 | 3 |
Li2Co3WO8 (mp-775180) | 0.2088 | 0.102 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.2146 | 0.058 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.2190 | 0.040 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.1807 | 0.230 | 4 |
Li4Mn3V5O16 (mp-773187) | 0.1743 | 0.063 | 4 |
Si3N4 (mp-641539) | 0.4343 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4056 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.5041 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.4840 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.4766 | 0.060 | 2 |
Li4Mn3Nb2V3O16 (mp-775656) | 0.1988 | 0.042 | 5 |
Li4Mn3Cu3(SbO8)2 (mp-775279) | 0.1914 | 0.237 | 5 |
Li4V3Cu3(SbO8)2 (mp-771539) | 0.1875 | 0.078 | 5 |
Li4Mn3Nb2Co3O16 (mp-763519) | 0.1970 | 0.072 | 5 |
Li4Ti2Mn3Cu3O16 (mp-781704) | 0.1714 | 0.051 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7452 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.1753 eV |
Corrected Energy-221.9085 eV
Uncorrected energy = -200.9085 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 6.0 atoms) = -10.0080 eV
Corrected energy = -221.9085 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)