Final Magnetic Moment4.000 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-2.161 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 |
Band Gap0.890 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 MauguinPmm2 [25] |
HallP 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 267.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 133.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 167.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 301.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 200.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 301.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 317.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 183.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 217.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 317.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 150.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 351.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 301.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 284.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 284.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 133.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 183.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 267.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 217.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 200.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 317.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 267.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 186.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 117.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 217.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 284.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 189.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 167.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 150.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 100.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 267.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 317.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 183.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCo3O4 (mp-764473) | 0.3544 | 0.284 | 3 |
LiMnO2 (mp-18767) | 0.1776 | 0.023 | 3 |
LiMnO2 (mp-775236) | 0.1649 | 0.000 | 3 |
LiFeO2 (mp-763300) | 0.3588 | 0.000 | 3 |
LiMnO2 (mp-565348) | 0.1903 | 0.002 | 3 |
Li2MnVO4 (mp-767267) | 0.3571 | 0.058 | 4 |
Li2MnCoO4 (mp-765552) | 0.3388 | 0.301 | 4 |
Li3Mn(OF)2 (mp-765987) | 0.3078 | 0.024 | 4 |
Li2NiO2F (mp-764731) | 0.3310 | 0.089 | 4 |
Li2MnO2F (mp-765081) | 0.2888 | 0.089 | 4 |
NaTe3 (mp-28478) | 0.4888 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.5561 | 0.009 | 2 |
CuTe (mp-623012) | 0.5799 | 0.101 | 2 |
RbN (mp-1064529) | 0.6351 | 1.514 | 2 |
Sb2Te3 (mp-1080789) | 0.6430 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6903 | 0.139 | 5 |
P (mp-7245) | 0.6406 | 0.093 | 1 |
Sb (mp-632286) | 0.6320 | 0.059 | 1 |
Bi (mp-567379) | 0.6750 | 0.059 | 1 |
Te (mp-570459) | 0.6337 | 0.044 | 1 |
Te (mp-105) | 0.7243 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.6314 eV |
Corrected Energy-414.5539 eV
-414.5539 eV = -371.3579 eV (uncorrected energy) - 23.5319 eV (MP Advanced Correction) - 19.6641 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)