Final Magnetic Moment11.000 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-2.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density3.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnO2 + LiF |
Band Gap0.785 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 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 343.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 146.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 109.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 121.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 220.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 139.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 146.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 209.4 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 150.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 174.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 139.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 275.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 141.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 189.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 220.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 211.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 336.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 329.6 |
GaN (mp-804) | <1 0 0> | <1 -1 -1> | 115.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 146.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.9 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 317.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 141.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 106.0 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 250.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 146.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 300.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 282.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 141.3 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 282.6 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 189.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 275.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 146.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 317.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 115.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 200.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 274.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 282.6 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 183.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 174.5 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 298.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 115.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 174.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 109.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 274.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 274.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.02200 | 0.14382 | 0.04065 | -0.04256 | 0.03070 | -0.11892 |
-0.07411 | -0.13406 | -0.05514 | 0.02561 | -0.04848 | 0.03157 |
-0.01402 | 0.08089 | 0.09287 | -0.04824 | 0.01592 | -0.02895 |
Piezoelectric Modulus ‖eij‖max0.27905 C/m2 |
Crystallographic Direction vmax |
---|
-4.00000 |
1.00000 |
-4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.96 | -0.48 | -0.83 |
-0.48 | 4.33 | -0.21 |
-0.83 | -0.21 | 3.59 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.60 | -1.19 | -1.60 |
-1.19 | 9.67 | -0.88 |
-1.60 | -0.88 | 8.59 |
Polycrystalline dielectric constant
εpoly∞
4.29
|
Polycrystalline dielectric constant
εpoly
9.95
|
Refractive Index n2.07 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.2814 | 0.665 | 3 |
Co7(SbO6)2 (mp-705595) | 0.2806 | 0.000 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2721 | 0.228 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2607 | 0.009 | 3 |
Li3FeO3 (mp-770886) | 0.2793 | 0.361 | 3 |
LiMn5O3F5 (mp-763431) | 0.2166 | 0.086 | 4 |
Li2MnOF3 (mp-767095) | 0.2203 | 0.036 | 4 |
LiCo2OF3 (mp-780924) | 0.2156 | 0.096 | 4 |
LiCo5O3F5 (mp-763930) | 0.1908 | 0.084 | 4 |
Li2Mn4O5F3 (mp-763883) | 0.1983 | 0.091 | 4 |
Fe3O4 (mp-715491) | 0.4026 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.3769 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3744 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.3897 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.3927 | 0.060 | 2 |
Li4V3Co3(SnO8)2 (mp-775715) | 0.2264 | 0.089 | 5 |
Li4V3Ni3(SbO8)2 (mp-767203) | 0.2244 | 0.026 | 5 |
Li4Ti2Fe3Cu3O16 (mp-767041) | 0.2270 | 5.863 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.2168 | 0.041 | 5 |
Li4Ti3Ni3(WO8)2 (mp-769613) | 0.2225 | 0.078 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.7331 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7195 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7264 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7328 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7278 | 0.466 | 6 |
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-6.2319 eV |
Corrected Energy-97.0711 eV
Uncorrected energy = -87.2461 eV
Composition-based energy adjustment (-0.687 eV/atom x 5.0 atoms) = -3.4350 eV
Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Corrected energy = -97.0711 eV
|
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)