material

LiMnO2

ID:

mp-25539

DOI:

10.17188/1200737


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
Unknown
Formation Energy / Atom
-2.078 eV

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

Energy Above Hull / Atom
0.080 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
4.04 g/cm3

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

Decomposes To
LiMnO2
Band Gap
0.000 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <1 0 1> <0 0 1> -3.649 332.2
SiC (mp-11714) <1 1 1> <0 0 1> -3.452 55.4
SiC (mp-7631) <1 1 1> <0 0 1> -2.423 245.2
GaN (mp-804) <1 0 1> <0 0 1> -2.247 174.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> -2.089 308.5
Te2Mo (mp-602) <1 1 0> <0 0 1> -2.003 94.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -1.955 308.5
C (mp-48) <1 1 0> <0 0 1> -1.920 166.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -1.807 213.6
CsI (mp-614603) <1 0 0> <0 0 1> -1.684 308.5
MgF2 (mp-1249) <0 0 1> <0 0 1> -1.643 197.8
BN (mp-984) <1 1 0> <0 0 1> -1.581 237.3
Cu (mp-30) <1 0 0> <0 0 1> -1.557 39.6
YVO4 (mp-19133) <0 0 1> <0 0 1> -1.533 158.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -1.516 276.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> -1.502 221.5
GaAs (mp-2534) <1 0 0> <0 0 1> -1.478 166.1
ZnSe (mp-1190) <1 0 0> <0 0 1> -1.473 166.1
Ge (mp-32) <1 0 0> <0 0 1> -1.468 166.1
LiF (mp-1138) <1 0 0> <0 0 1> -1.439 166.1
TiO2 (mp-390) <0 0 1> <0 0 1> -1.402 71.2
Al (mp-134) <1 0 0> <0 0 1> -1.377 166.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -1.335 213.6
CaF2 (mp-2741) <1 0 0> <0 0 1> -1.312 276.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> -1.310 166.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -1.295 110.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> -1.293 221.5
NaCl (mp-22862) <1 0 0> <0 0 1> -1.247 166.1
GaP (mp-2490) <1 0 0> <0 0 1> -1.231 276.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> -1.110 245.2
BN (mp-984) <1 1 1> <0 0 1> -1.040 237.3
Ga2O3 (mp-886) <1 1 0> <0 0 1> -0.997 221.5
SiC (mp-8062) <1 1 0> <0 0 1> -0.951 189.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.945 308.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.923 308.5
CdS (mp-672) <1 1 1> <0 0 1> -0.835 213.6
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.790 197.8
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.716 142.4
GaP (mp-2490) <1 1 0> <0 0 1> -0.702 213.6
CaF2 (mp-2741) <1 1 0> <0 0 1> -0.695 213.6
Si (mp-149) <1 1 0> <0 0 1> -0.599 213.6
CeO2 (mp-20194) <1 1 0> <0 0 1> -0.592 213.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> -0.584 276.9
InAs (mp-20305) <1 0 0> <0 0 1> -0.553 189.8
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.541 189.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> -0.524 229.4
YVO4 (mp-19133) <1 1 1> <0 0 1> -0.521 253.1
TePb (mp-19717) <1 0 0> <0 0 1> -0.516 213.6
Te2Mo (mp-602) <1 1 1> <0 0 1> -0.504 94.9
SiC (mp-8062) <1 0 0> <0 0 1> -0.503 94.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-32 397 44 -129 0 0
397 -32 44 129 0 0
44 44 176 0 0 -0
-129 129 0 5 -0 0
0 0 0 -0 5 -129
0 -0 -0 0 -129 -214
Compliance Tensor Sij (10-12Pa-1)
1.4 1.5 -0.7 -3.6 0 0
1.5 1.4 -0.7 3.6 0 0
-0.7 -0.7 6.1 0 0 0
-3.6 3.6 0 12 0 0
0 0 0 0 12 -7.3
0 0 0 0 -7.3 -0.3
Shear Modulus GV
-66 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
141 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
-7.24
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv O Mn_pv
Final Energy/Atom
-6.5413 eV
Corrected Energy
-29.2506 eV
-29.2506 eV = -26.1652 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • origin unknown

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)