Final Magnetic Moment4.000 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-2.894 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + MnF2 + LiF |
Band Gap0.561 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 72.4 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 257.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 120.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 72.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 190.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 264.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 313.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 217.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 209.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 120.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 257.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 257.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 257.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.9 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 138.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 337.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 265.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 207.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 265.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 110.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 206.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 120.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 168.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 265.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 258.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 110.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 217.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 257.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 339.8 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 207.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 207.7 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 257.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 258.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 217.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 96.5 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 234.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 207.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 193.0 |
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 |
---|---|---|---|
Li4Co(OF)2 (mp-853163) | 0.6561 | 0.083 | 4 |
Li2VO3F (mp-764196) | 0.6761 | 0.091 | 4 |
Li4Fe(OF)2 (mp-764561) | 0.5556 | 0.094 | 4 |
Li5MnO3F2 (mp-767042) | 0.6218 | 0.053 | 4 |
Li4CoOF5 (mp-782695) | 0.5557 | 0.074 | 4 |
Na3AuO3 (mp-768915) | 0.6965 | 0.000 | 3 |
LiAgO2 (mp-996992) | 0.6009 | 0.022 | 3 |
Li7(CuO2)6 (mp-758382) | 0.7000 | 0.022 | 3 |
Li5(CuO2)3 (mp-760590) | 0.6923 | 0.023 | 3 |
Li8(FeO2)5 (mp-764936) | 0.6805 | 0.112 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points108 |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.2987 eV |
Corrected Energy-60.6690 eV
-60.6690 eV = -58.2859 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)
|
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)