Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.758 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + MnF2 + LiF |
Band Gap0.533 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 MauguinPc [7] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 164.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 200.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 331.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 237.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 110.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 331.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 158.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 379.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 205.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 221.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 237.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 250.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 164.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 252.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 143.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 155.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 164.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 200.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 207.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 250.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 300.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 331.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 237.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 110.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 158.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 302.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 328.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 200.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 172.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 57.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 237.0 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 295.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 142.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 259.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 164.2 |
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 |
---|---|---|---|
Li2VF4 (mp-776767) | 0.3815 | 0.184 | 3 |
MgFeO3 (mp-762508) | 0.4047 | 0.311 | 3 |
Mg3Bi2O7 (mvc-15998) | 0.3719 | 0.109 | 3 |
Zn3Bi2O7 (mvc-14357) | 0.3777 | 0.086 | 3 |
Li3Mn2F7 (mp-764189) | 0.3824 | 0.051 | 3 |
Li4Fe3OF8 (mp-850180) | 0.3904 | 0.310 | 4 |
LiVOF2 (mp-765336) | 0.5408 | 0.054 | 4 |
Ta2Zn2CrO8 (mvc-2652) | 0.5342 | 0.160 | 4 |
V5Zn4(TeO6)3 (mvc-3090) | 0.5299 | 0.096 | 4 |
Nb2Zn2CrO8 (mvc-424) | 0.5242 | 0.165 | 4 |
Fe21O32 (mp-698578) | 0.6637 | 0.195 | 2 |
V3O5 (mp-714914) | 0.6535 | 0.004 | 2 |
Mn2O3 (mp-779818) | 0.5734 | 0.079 | 2 |
Al2O3 (mp-7048) | 0.5890 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5938 | 0.000 | 2 |
Li4MnNb2WO12 (mp-771475) | 0.5279 | 0.046 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.5534 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.5667 | 0.208 | 5 |
Li4NbFe(WO6)2 (mp-850102) | 0.5383 | 0.019 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.5817 | 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-5.5869 eV |
Corrected Energy-165.9669 eV
-165.9669 eV = -156.4344 eV (uncorrected energy) - 6.7234 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)