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-2.156 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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 Gap0.047 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.005 | 212.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 0.006 | 192.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.010 | 212.7 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.011 | 234.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.012 | 212.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 0.017 | 167.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.018 | 301.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.018 | 127.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.019 | 331.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.019 | 190.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.019 | 127.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.020 | 127.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.021 | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.021 | 66.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 0.024 | 167.3 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.030 | 331.4 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 1> | 0.032 | 103.4 |
Al (mp-134) | <1 1 1> | <0 1 1> | 0.036 | 85.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 1> | 0.041 | 235.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.041 | 331.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.043 | 39.9 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.044 | 317.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.045 | 222.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 0.052 | 252.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.057 | 212.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.057 | 159.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.060 | 331.4 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.062 | 226.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.063 | 95.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 0.064 | 275.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.067 | 186.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.070 | 60.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.072 | 159.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.073 | 149.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 0.076 | 85.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.077 | 127.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.079 | 159.0 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.080 | 241.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.082 | 31.8 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.087 | 85.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.088 | 90.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.091 | 31.8 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.095 | 317.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.099 | 167.3 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.100 | 33.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.102 | 159.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.105 | 234.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.109 | 85.5 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.111 | 317.9 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.111 | 226.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
114 | 60 | 65 | 0 | 0 | 0 |
60 | 212 | 36 | 0 | 0 | 0 |
65 | 36 | 359 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -2.9 | -1.7 | 0 | 0 | 0 |
-2.9 | 5.5 | 0 | 0 | 0 | 0 |
-1.7 | 0 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 19.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 15.5 |
Shear Modulus GV73 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR95 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy1.11 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnO2 (mp-694851) | 0.1776 | 0.010 | 3 |
LiMnO2 (mp-775236) | 0.2043 | 0.000 | 3 |
LiFeO2 (mp-763300) | 0.3663 | 0.000 | 3 |
NaPdO2 (mp-755378) | 0.3938 | 0.069 | 3 |
LiMnO2 (mp-565348) | 0.1755 | 0.002 | 3 |
Li2MnO2F (mp-767110) | 0.4345 | 0.108 | 4 |
Li2FeO2F (mp-777240) | 0.4368 | 0.098 | 4 |
Li3Mn(OF)2 (mp-765987) | 0.4243 | 0.024 | 4 |
Li2NiO2F (mp-764731) | 0.4412 | 0.089 | 4 |
Li2MnO2F (mp-765081) | 0.3636 | 0.089 | 4 |
NaTe3 (mp-28478) | 0.6081 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.6181 | 0.009 | 2 |
CuTe (mp-623012) | 0.5392 | 0.101 | 2 |
VN (mvc-13303) | 0.6369 | 0.183 | 2 |
RbN (mp-1064529) | 0.6179 | 1.514 | 2 |
P (mp-7245) | 0.5546 | 0.093 | 1 |
Sb (mp-632286) | 0.6203 | 0.059 | 1 |
Bi (mp-567379) | 0.6415 | 0.062 | 1 |
Te (mp-570459) | 0.6384 | 0.044 | 1 |
Te (mp-105) | 0.7192 | 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-6.6258 eV |
Corrected Energy-59.1773 eV
-59.1773 eV = -53.0064 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 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)