material

LiMnO2
ID:

mp-18767
DOI:

10.17188/1193463

Tags: Lithium manganate(III) - o Lithium manganese(III) oxide Lithium manganate(III)

Material Details

Final Magnetic Moment
4.000 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
-2.156 eV

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

Energy Above Hull / Atom
0.015 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
4.02 g/cm3

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

Decomposes To
LiMnO2
Band Gap
0.047 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 15768 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
73 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
1.11
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
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
-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)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 95640
  • 154823
  • 84642
  • 98164
  • 15768
  • 15105
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User remarks:
  • Lithium manganate(III)

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)