Final Magnetic Moment12.000 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-2.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2MnO3 + LiNbO3 + Mn3O4 |
Band Gap0.728 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 102.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 172.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 116.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 299.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 299.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 311.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 246.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 259.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 299.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 311.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 311.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 239.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 137.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 299.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 187.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 187.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 299.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 62.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 299.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 236.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 236.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 299.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 236.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 259.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 299.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 249.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 299.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 311.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 -1> | 116.1 |
Al (mp-134) | <1 0 0> | <1 0 1> | 246.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 204.5 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 299.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 299.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 239.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 62.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 259.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 299.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 311.6 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 0> | 239.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 299.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 187.0 |
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 |
---|---|---|---|
MgMn2O4 (mvc-10048) | 0.3451 | 0.040 | 3 |
Mn2ZnO4 (mvc-10184) | 0.3401 | 0.499 | 3 |
Ca(WO2)2 (mvc-10243) | 0.3901 | 0.458 | 3 |
Ca(WO2)2 (mvc-10486) | 0.3731 | 0.499 | 3 |
Mg(SnO2)2 (mvc-9750) | 0.3917 | 0.242 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.2641 | 0.107 | 4 |
Li2Mn3WO8 (mp-763966) | 0.2581 | 0.057 | 4 |
Li4Ti5Fe3O16 (mp-777591) | 0.2646 | 0.202 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2652 | 0.111 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.2580 | 0.026 | 4 |
Si3N4 (mp-641539) | 0.5434 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5113 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5771 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5758 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.5845 | 0.060 | 2 |
Li4Mn3Nb2V3O16 (mp-775656) | 0.2346 | 0.042 | 5 |
Li4Ti3Nb2Co3O16 (mp-776800) | 0.2134 | 0.023 | 5 |
Li4Ti3Nb2Ni3O16 (mp-771559) | 0.2168 | 0.015 | 5 |
Li4Ti3Fe3(WO8)2 (mp-775133) | 0.2411 | 0.276 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.2217 | 0.060 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv O |
Final Energy/Atom-7.3946 eV |
Corrected Energy-228.3719 eV
-228.3719 eV = -207.0502 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0851 eV (MP Advanced 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)