Final Magnetic Moment6.999 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-1.827 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. |
Density2.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn(CO3)2 + MnO2 + CO2 |
Band Gap1.197 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 290.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 197.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 118.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 118.6 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 205.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 118.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 302.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 258.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 226.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 290.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 247.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 253.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 197.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 226.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 181.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 259.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 207.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 355.6 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 180.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 316.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 253.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 301.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 158.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 158.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 258.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 158.2 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 247.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 355.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 158.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 276.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 161.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 276.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 181.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 304.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 197.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 253.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 97.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 161.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 226.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 259.3 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 241.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 259.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.26910 | 0.22789 | 0.28941 | -0.23195 | 0.10144 | 0.43164 |
-1.39265 | 1.10859 | 1.81170 | -1.00270 | 0.12492 | 1.99701 |
0.39530 | -0.12925 | -0.29650 | 0.30281 | 0.01964 | -0.41134 |
Piezoelectric Modulus ‖eij‖max3.52004 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
5.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.78 | -0.68 | 0.06 |
-0.68 | 3.25 | -0.63 |
0.06 | -0.63 | 5.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.99 | 2.55 | -0.88 |
2.55 | 30.39 | -6.30 |
-0.88 | -6.30 | 10.75 |
Polycrystalline dielectric constant
εpoly∞
3.67
|
Polycrystalline dielectric constant
εpoly
15.38
|
Refractive Index n1.92 |
Potentially ferroelectric?Unknown |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv C O |
Final Energy/Atom-7.3393 eV |
Corrected Energy-151.0264 eV
Uncorrected energy = -139.4464 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -151.0264 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)