Final Magnetic Moment8.000 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-2.832 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + LiMnF4 + MnF2 + LiF |
Band Gap1.625 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 201.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 239.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 213.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 139.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 321.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 355.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 281.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 158.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 179.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 76.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 211.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 299.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 298.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 139.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 256.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 317.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 316.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 269.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 281.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 281.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 321.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 355.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 281.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 259.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 252.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 342.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 313.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 158.1 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 143.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 324.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 342.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 213.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 201.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 205.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 118.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 139.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 -1> | 287.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 -1 1> | 307.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 281.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 1> | 307.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 -1 0> | 189.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 171.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 160.9 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 189.2 |
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 |
---|---|---|---|
LiMn2F5 (mp-764317) | 0.3992 | 0.046 | 3 |
Nb2Zn3O8 (mp-18575) | 0.4088 | 0.023 | 3 |
Li2MnF5 (mp-556229) | 0.3947 | 0.209 | 3 |
Li2Fe3F8 (mp-776754) | 0.3903 | 0.026 | 3 |
Li2MnF5 (mp-621395) | 0.3876 | 0.209 | 3 |
Li2Fe2OF6 (mp-777626) | 0.2661 | 0.034 | 4 |
LiV6O7F5 (mp-849986) | 0.3887 | 0.118 | 4 |
Ta2Zn2CrO8 (mvc-2652) | 0.4068 | 0.160 | 4 |
Ta2Zn2NiO8 (mvc-2670) | 0.4072 | 0.008 | 4 |
Nb2Zn2CrO8 (mvc-424) | 0.3938 | 0.165 | 4 |
Ti6O11 (mp-30524) | 0.3783 | 0.012 | 2 |
Ti4O7 (mp-12205) | 0.3460 | 0.005 | 2 |
V5O9 (mp-558587) | 0.3709 | 0.008 | 2 |
Ti4O7 (mp-558097) | 0.3444 | 0.005 | 2 |
Ti6O11 (mp-680568) | 0.3699 | 0.012 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.4470 | 0.163 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.4967 | 0.046 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.5011 | 0.041 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4807 | 0.075 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.5013 | 0.027 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.6999 eV |
Corrected Energy-133.5256 eV
-133.5256 eV = -125.3977 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 1.4046 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)