Final Magnetic Moment4.001 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-2.411 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density3.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + LiF |
Band Gap0.749 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 MauguinCc [9] |
HallC 2yc |
Point Group1 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 209.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 157.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 138.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 174.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 322.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 99.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 232.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 227.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 157.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 174.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 262.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 274.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 151.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 322.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 138.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 157.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 138.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 157.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 210.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 249.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 174.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 138.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 249.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 157.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 227.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 274.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 232.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 315.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 157.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 227.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 138.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 99.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 262.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 199.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 274.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 124.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 174.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 224.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 224.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 274.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 276.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 157.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 159.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 299.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 92.1 |
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) |
|||||
---|---|---|---|---|---|
0.25158 | -0.36708 | 0.23610 | 0.00000 | -0.49409 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.63396 | 0.00000 | -0.51666 |
-0.14238 | -0.10120 | -0.26266 | 0.00000 | 0.39003 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.81783 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-2.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.06 | 0.00 | 1.43 |
0.00 | 6.64 | 0.00 |
1.43 | 0.00 | 5.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.76 | 0.00 | 2.18 |
0.00 | 19.66 | 0.00 |
2.18 | 0.00 | 15.39 |
Polycrystalline dielectric constant
εpoly∞
5.84
|
Polycrystalline dielectric constant
εpoly
16.94
|
Refractive Index n2.42 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3TaO4 (mp-3151) | 0.3345 | 0.000 | 3 |
LiMnO2 (mp-705804) | 0.3062 | 0.016 | 3 |
Li3TaO4 (mp-558294) | 0.3097 | 0.001 | 3 |
Li4WO5 (mp-566981) | 0.3302 | 0.000 | 3 |
Li4MoO5 (mp-19117) | 0.3461 | 0.000 | 3 |
Li4VO3F2 (mp-764753) | 0.2632 | 0.088 | 4 |
Li2MnO2F (mp-767025) | 0.2458 | 0.090 | 4 |
Li2MnO2F (mp-853170) | 0.1905 | 0.093 | 4 |
Li4MnO2F3 (mp-765313) | 0.2622 | 0.096 | 4 |
Li2FeO2F (mp-849459) | 0.2136 | 0.065 | 4 |
NaTe3 (mp-28478) | 0.4786 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5228 | 0.010 | 2 |
FeO (mp-756436) | 0.6094 | 0.116 | 2 |
PbS (mp-1091375) | 0.5774 | 0.018 | 2 |
Te2Au (mp-567525) | 0.5362 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6259 | 0.005 | 5 |
Sb (mp-632286) | 0.6755 | 0.059 | 1 |
Bi (mp-567379) | 0.6546 | 0.062 | 1 |
Bi (mp-23152) | 0.7123 | 0.000 | 1 |
Te (mp-570459) | 0.5838 | 0.044 | 1 |
Sb (mp-104) | 0.7191 | 0.000 | 1 |
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-5.9459 eV |
Corrected Energy-155.0442 eV
-155.0442 eV = -142.7025 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 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)