material

Li2MnO2
ID:

mp-19279
DOI:

10.17188/1194169

Tags: Dilithium manganese oxide

Material Details

Final Magnetic Moment
5.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.031 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.010 eV

The 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.

Density
3.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Li6MnO4 + MnO
Band Gap
2.437 eV

In 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.

Space Group

Hermann Mauguin
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 108.2
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.003 137.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.004 171.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 108.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.006 144.2
PbSe (mp-2201) <1 0 0> <1 1 1> 0.007 155.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.009 54.1
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.009 189.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.012 258.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.013 225.3
GaN (mp-804) <0 0 1> <0 0 1> 0.014 9.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.015 258.1
GaSb (mp-1156) <1 0 0> <1 1 1> 0.016 155.7
Ge (mp-32) <1 1 1> <0 0 1> 0.023 171.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.023 216.3
CdSe (mp-2691) <1 0 0> <1 1 1> 0.027 155.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.034 135.2
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.036 137.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.044 63.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.045 279.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.046 108.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.046 189.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.048 189.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.048 86.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.051 268.2
InP (mp-20351) <1 0 0> <1 0 1> 0.051 213.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.052 162.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.054 119.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.055 326.9
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.059 207.3
CdS (mp-672) <1 1 1> <0 0 1> 0.059 315.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.061 326.9
CdS (mp-672) <1 1 0> <1 0 1> 0.065 252.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.067 117.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.070 225.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.072 68.8
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.072 119.2
Ni (mp-23) <1 1 1> <0 0 1> 0.072 63.1
TiO2 (mp-390) <1 1 0> <1 0 0> 0.073 51.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.073 186.8
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.074 155.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.075 137.7
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.075 155.7
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.077 89.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.077 117.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.077 189.3
SiC (mp-8062) <1 0 0> <1 1 1> 0.078 155.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.079 86.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.079 258.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
191 71 60 24 0 0
71 191 60 -24 0 0
60 60 178 -0 0 0
24 -24 -0 68 0 0
0 0 0 0 68 24
0 0 0 0 24 60
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.6 -1.5 -3.4 0 0
-2.6 7.1 -1.5 3.4 0 0
-1.5 -1.5 6.6 0 0 0
-3.4 3.4 0 17.2 0 0
0 0 0 0 17.2 -6.9
0 0 0 0 -6.9 19.4
Shear Modulus GV
64 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.76 -0.00 0.00
-0.00 3.76 0.00
0.00 0.00 3.61
Dielectric Tensor εij (total)
13.76 -0.00 0.00
-0.00 13.76 0.00
0.00 0.00 12.31
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.71
Polycrystalline dielectric constant εpoly
(total)
13.28
Refractive Index n
1.93
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr(CdAs)2 (mp-7771) 0.0921 0.000 3
Mg(AlSi)2 (mp-3833) 0.0810 0.056 3
Li2VO2 (mp-774411) 0.0847 0.104 3
Eu(CdAs)2 (mp-1070314) 0.0869 0.000 3
Yb(MgSb)2 (mp-10996) 0.1034 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2067 0.040 4
LiFeCuS2 (mp-755288) 0.2525 0.262 4
Mg3As2 (mp-7891) 0.2144 0.018 2
Bi2O3 (mp-1017552) 0.2911 0.071 2
Pu2O3 (mp-21423) 0.2546 0.073 2
Mg3Bi2 (mp-569018) 0.2949 0.000 2
Mg3Sb2 (mp-2646) 0.2274 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv O
Final Energy/Atom
-5.9887 eV
Corrected Energy
-33.0289 eV
-33.0289 eV = -29.9435 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 37327
Submitted by
User remarks:
  • Dilithium manganese oxide

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)