Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.190 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.934 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.003 | 86.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.012 | 120.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.013 | 142.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.014 | 144.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.014 | 216.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.014 | 43.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.016 | 96.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.018 | 86.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.019 | 86.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.024 | 130.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.025 | 120.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.026 | 43.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.027 | 288.7 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.027 | 264.6 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 0.027 | 264.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.032 | 173.6 |
MgF2 (mp-1249) | <0 0 1> | <0 1 1> | 0.037 | 198.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.037 | 260.5 |
TiO2 (mp-390) | <1 0 0> | <0 1 1> | 0.040 | 148.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 0.045 | 285.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 -1> | 0.048 | 202.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 0.050 | 303.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.050 | 86.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.053 | 264.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.057 | 214.4 |
WSe2 (mp-1821) | <1 0 0> | <1 1 1> | 0.058 | 150.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.059 | 214.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.060 | 288.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 0.060 | 151.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 0> | 0.064 | 264.6 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.064 | 240.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.068 | 214.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 0.068 | 223.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 -1> | 0.068 | 151.6 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 0.069 | 347.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.073 | 260.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.080 | 260.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.082 | 72.2 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.086 | 142.9 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.086 | 312.7 |
Ge (mp-32) | <1 0 0> | <1 0 -1> | 0.086 | 101.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 0.090 | 223.9 |
SiC (mp-8062) | <1 0 0> | <1 0 -1> | 0.094 | 151.6 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.096 | 214.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 0.104 | 216.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.107 | 201.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.111 | 303.9 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.115 | 240.6 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 0.117 | 202.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.122 | 130.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
209 | 36 | 37 | 0 | -2 | 0 |
36 | 270 | 63 | 0 | 10 | 0 |
37 | 63 | 267 | 0 | -14 | 0 |
0 | 0 | 0 | 102 | 0 | 11 |
-2 | 10 | -14 | 0 | 57 | 0 |
0 | 0 | 0 | 11 | 0 | 53 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -0.5 | -0.6 | 0 | 0.1 | 0 |
-0.5 | 4 | -0.9 | 0 | -0.9 | 0 |
-0.6 | -0.9 | 4.1 | 0 | 1.1 | 0 |
0 | 0 | 0 | 10.1 | 0 | -2.1 |
0.1 | -0.9 | 1.1 | 0 | 17.9 | 0 |
0 | 0 | 0 | -2.1 | 0 | 19.3 |
Shear Modulus GV83 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.14 | 0.00 | 0.01 |
0.00 | 6.19 | 0.00 |
0.01 | 0.00 | 6.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.16 | 0.00 | 1.12 |
0.00 | 17.89 | 0.00 |
1.12 | 0.00 | 21.53 |
Polycrystalline dielectric constant
εpoly∞
5.55
|
Polycrystalline dielectric constant
εpoly
17.19
|
Refractive Index n2.36 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2MnO3 (mp-565799) | 0.0228 | 0.000 | 3 |
Li2TiO3 (mp-2931) | 0.0703 | 0.000 | 3 |
Li2NiO3 (mp-691145) | 0.0774 | 0.001 | 3 |
Li2NiO3 (mp-566008) | 0.0772 | 0.000 | 3 |
Na2US3 (mp-15886) | 0.0740 | 0.000 | 3 |
Li24Mn11CrO36 (mp-770668) | 0.0777 | 0.000 | 4 |
Li24Mn11CrO36 (mp-770492) | 0.0763 | 0.000 | 4 |
Li3Al2FeO6 (mp-770727) | 0.0959 | 0.021 | 4 |
Li3Al2VO6 (mp-770102) | 0.0885 | 0.027 | 4 |
Li32Mn11Cr5O48 (mp-779106) | 0.0970 | 0.016 | 4 |
Te2Au (mp-1662) | 0.3770 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.3272 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3968 | 0.248 | 2 |
Ga2Te3 (mp-1070116) | 0.3950 | 0.334 | 2 |
Sb2Te3 (mp-1080789) | 0.3953 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4234 | 0.139 | 5 |
Hg (mp-982872) | 0.5933 | 0.020 | 1 |
Sb (mp-632286) | 0.4653 | 0.059 | 1 |
Bi (mp-23152) | 0.6308 | 0.000 | 1 |
Te (mp-570459) | 0.5012 | 0.044 | 1 |
Te (mp-105) | 0.5243 | 0.047 | 1 |
Explore more synthesis descriptions for materials of composition Li2MnO3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.1959 eV |
Corrected Energy-163.6177 eV
Uncorrected energy = -148.7017 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 4.0 atoms) = -6.6720 eV
Corrected energy = -163.6177 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)