Final Magnetic Moment13.000 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-2.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + LiMnO2 + LiF |
Band Gap0.664 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 281.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 219.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 159.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 137.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 341.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 153.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 125.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 287.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 341.5 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 298.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 230.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 230.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 224.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 230.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 151.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 221.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 219.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 115.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 252.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 275.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 187.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 93.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 234.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 319.3 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 112.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 156.4 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 151.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 219.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 265.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 173.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 159.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 288.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 94.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 255.7 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 261.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.1 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 298.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 309.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.7 |
InAs (mp-20305) | <1 0 0> | <1 -1 -1> | 151.8 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 221.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 230.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 230.7 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 151.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 287.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 156.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 312.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 234.9 |
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) |
|||||
---|---|---|---|---|---|
0.22773 | -0.07672 | -0.01381 | -0.06327 | -0.05488 | 0.13085 |
0.04431 | -0.09679 | 0.14489 | -0.07488 | -0.08842 | -0.14187 |
-0.04676 | -0.24466 | 0.14107 | -0.02771 | -0.15168 | -0.16205 |
Piezoelectric Modulus ‖eij‖max0.43125 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
9.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.43 | 0.07 | -0.62 |
0.07 | 3.71 | -0.01 |
-0.62 | -0.01 | 3.57 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.24 | 2.18 | 1.65 |
2.18 | 18.65 | 8.23 |
1.65 | 8.23 | 20.61 |
Polycrystalline dielectric constant
εpoly∞
3.90
|
Polycrystalline dielectric constant
εpoly
19.83
|
Refractive Index n1.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LuAgS2 (mp-676410) | 0.3499 | 0.013 | 3 |
LiMnO2 (mp-780161) | 0.3481 | 0.988 | 3 |
Li2PdO3 (mp-532526) | 0.3351 | 0.033 | 3 |
Li2CrO3 (mp-770192) | 0.3492 | 0.146 | 3 |
Li7Co5O12 (mp-773208) | 0.3225 | 0.105 | 3 |
Li2TiFe2O5 (mp-775791) | 0.2864 | 0.453 | 4 |
Li5Fe5(CuO6)2 (mp-769830) | 0.3057 | 0.050 | 4 |
Li2MnO2F (mp-767056) | 0.3126 | 0.314 | 4 |
Li2CuSnO4 (mp-755399) | 0.3050 | 0.063 | 4 |
Li3Mn2VO6 (mp-772057) | 0.3012 | 0.076 | 4 |
NaTe3 (mp-28478) | 0.4700 | 0.000 | 2 |
Te2Au (mp-571547) | 0.6720 | 0.010 | 2 |
BaO (mp-776658) | 0.6485 | 0.019 | 2 |
Te2Au (mp-567525) | 0.7414 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.7249 | 0.139 | 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-6.0311 eV |
Corrected Energy-105.0511 eV
-105.0511 eV = -96.4971 eV (uncorrected energy) - 5.0426 eV (MP Advanced Correction) - 3.5114 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)