Final Magnetic Moment10.000 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-3.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF2 + LiF |
Band Gap3.328 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 291.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 247.2 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 202.4 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 160.6 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 242.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 196.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 198.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 196.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 306.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 275.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 198.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 291.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 291.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.4 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 160.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 198.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 206.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 255.3 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 198.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 196.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.2 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 297.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 266.5 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 326.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 240.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 204.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 204.2 |
BN (mp-984) | <1 0 1> | <1 -1 1> | 177.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 255.3 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 196.0 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 247.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 255.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 87.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 291.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 164.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 206.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 137.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 -1> | 326.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 206.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 306.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 -1 0> | 160.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 297.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 306.4 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 1> | 177.5 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 0> | 240.9 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 206.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 306.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 275.2 |
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 |
---|---|---|---|
Li2V3O8 (mp-773325) | 0.3487 | 0.035 | 3 |
Li2Mn3F8 (mp-763187) | 0.3433 | 0.032 | 3 |
LiFe2F5 (mp-778287) | 0.2530 | 0.259 | 3 |
Li2Fe3F8 (mp-777924) | 0.3326 | 0.289 | 3 |
Ta2Zn3O8 (mp-28251) | 0.3270 | 0.000 | 3 |
Li2Ti6Zn3O16 (mp-759849) | 0.4292 | 0.000 | 4 |
Li2Mg3Ti6O16 (mp-758770) | 0.4232 | 0.022 | 4 |
Li2V3O3F5 (mp-764201) | 0.4235 | 0.074 | 4 |
Li3V2OF7 (mp-764195) | 0.3330 | 0.046 | 4 |
LiVOF2 (mp-765336) | 0.3847 | 0.054 | 4 |
Fe21O32 (mp-698578) | 0.4581 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.4490 | 0.079 | 2 |
Fe5O8 (mp-543082) | 0.5036 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.4293 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.4470 | 0.000 | 2 |
Li4TiCu3(PO4)4 (mp-760136) | 0.6981 | 0.090 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.6903 | 0.087 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.6599 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.6711 | 0.007 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.6890 | 0.244 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7226 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv F |
Final Energy/Atom-5.9979 eV |
Corrected Energy-205.3790 eV
-205.3790 eV = -191.9322 eV (uncorrected energy) - 13.4468 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)