Final Magnetic Moment40.000 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-2.757 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + MnF2 + LiF |
Band Gap1.624 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 |
sign indicates spin ↑ ↓
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> | <0 0 1> | 273.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 220.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 341.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 204.8 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 181.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 136.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 275.9 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 302.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 165.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 273.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 273.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 275.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 170.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 242.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 275.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 136.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 102.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 273.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 220.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 331.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 307.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 102.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 136.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 275.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 165.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 68.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 307.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.7 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 302.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 165.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 68.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 242.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 134.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 239.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 307.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 -1> | 181.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 102.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 302.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 239.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 220.7 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 242.0 |
BN (mp-984) | <1 0 0> | <0 1 -1> | 302.4 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 242.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 220.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 -1> | 242.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 307.2 |
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 |
---|---|---|---|
Li3Cr(BO3)2 (mp-765261) | 0.7474 | 0.027 | 4 |
Li4Fe3(BO3)4 (mp-767682) | 0.7352 | 0.040 | 4 |
Na5MoNO4 (mp-565866) | 0.7291 | 0.003 | 4 |
Li17(Co4O9)2 (mp-763627) | 0.6896 | 0.086 | 3 |
Li6Te2O9 (mp-772980) | 0.6055 | 0.095 | 3 |
Li2MnF4 (mp-774382) | 0.6779 | 0.064 | 3 |
Li2FeF4 (mp-777669) | 0.6582 | 0.071 | 3 |
Li9(FeO4)2 (mp-780203) | 0.7176 | 0.073 | 3 |
Ba2Mg2Tl2Sn3O10 (mvc-2769) | 0.7451 | 0.310 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points24 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.9443 eV |
Corrected Energy-230.2517 eV
-230.2517 eV = -213.9958 eV (uncorrected energy) - 13.4468 eV (MP Advanced Correction) - 2.8092 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)