material

LiCuO2
ID:

mp-9158
DOI:

10.17188/1313022

Tags: Lithium copper(III) oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.458 eV

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

Energy Above Hull / Atom
0.000 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
4.36 g/cm3

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

Decomposes To
Stable
Band Gap
0.375 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 74978 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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.

Apply Gaussian smoothing:

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) <0 1 1> <1 0 1> 0.001 53.9
Si (mp-149) <1 1 0> <1 0 -1> 0.002 127.2
CeO2 (mp-20194) <1 1 0> <1 0 -1> 0.003 127.2
CdSe (mp-2691) <1 1 0> <1 1 -1> 0.004 163.5
GaSb (mp-1156) <1 1 0> <1 1 -1> 0.005 163.5
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 0.006 228.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.008 137.1
GaN (mp-804) <1 0 0> <1 0 0> 0.010 167.5
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.010 53.9
PbSe (mp-2201) <1 1 0> <1 1 -1> 0.010 163.5
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.012 142.9
KP(HO2)2 (mp-23959) <1 1 1> <1 1 1> 0.012 157.1
SiC (mp-8062) <1 1 0> <1 1 -1> 0.013 163.5
Te2Mo (mp-602) <1 0 0> <1 1 -1> 0.014 163.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.014 196.3
C (mp-48) <1 1 0> <0 1 0> 0.015 200.0
NdGaO3 (mp-3196) <0 1 0> <1 0 -1> 0.015 127.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.016 30.5
TeO2 (mp-2125) <1 1 1> <1 0 -1> 0.019 206.7
MgF2 (mp-1249) <1 1 0> <1 1 -1> 0.021 163.5
KCl (mp-23193) <1 1 0> <1 0 -1> 0.021 174.9
ZnTe (mp-2176) <1 1 0> <1 1 -1> 0.024 163.5
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.024 31.8
WSe2 (mp-1821) <1 1 0> <1 0 -1> 0.025 174.9
LiF (mp-1138) <1 1 1> <1 0 -1> 0.026 174.9
ZnO (mp-2133) <1 1 1> <1 1 1> 0.027 157.1
Mg (mp-153) <1 0 0> <1 0 0> 0.028 167.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.028 106.6
InAs (mp-20305) <1 1 0> <1 1 -1> 0.029 163.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.030 121.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.031 157.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.033 319.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.036 152.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.037 258.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 -1> 0.037 95.4
YAlO3 (mp-3792) <0 1 0> <1 1 -1> 0.040 196.2
LiF (mp-1138) <1 1 0> <1 0 -1> 0.044 47.7
BN (mp-984) <0 0 1> <0 1 0> 0.049 171.4
TeO2 (mp-2125) <1 0 0> <1 0 -1> 0.051 143.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.053 30.5
GaP (mp-2490) <1 1 0> <1 0 -1> 0.057 127.2
DyScO3 (mp-31120) <0 0 1> <1 0 -1> 0.060 31.8
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.062 228.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.062 85.7
C (mp-48) <0 0 1> <1 1 -1> 0.063 130.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.064 76.2
Mg (mp-153) <0 0 1> <1 0 0> 0.066 60.9
PbS (mp-21276) <1 1 0> <1 0 -1> 0.067 302.1
Ge (mp-32) <1 1 1> <1 0 0> 0.067 228.5
Cu (mp-30) <1 1 1> <1 1 0> 0.067 356.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
72 41 51 0 -3 0
41 328 58 0 22 0
51 58 162 0 30 0
0 0 0 40 0 15
-3 22 30 0 36 0
0 0 0 15 0 33
Compliance Tensor Sij (10-12Pa-1)
21.2 -1.9 -7.8 0 9.7 0
-1.9 3.5 -0.3 0 -2.1 0
-7.8 -0.3 10.5 0 -9.3 0
0 0 0 29.5 0 -13
9.7 -2.1 -9.3 0 37.3 0
0 0 0 -13 0 35.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
3.49
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.74 -0.00 1.91
-0.00 12.37 -0.00
1.91 -0.00 7.55
Dielectric Tensor εij (total)
8.69 -0.00 1.72
-0.00 27.77 -0.00
1.72 -0.00 14.56
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
8.22
Polycrystalline dielectric constant εpoly
(total)
17.01
Refractive Index n
2.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaAuO2 (mp-997089) 0.3001 0.000 3
NaCuO2 (mp-997041) 0.5269 0.000 3
LiAgO2 (mp-996992) 0.3325 0.022 3
NaAuO2 (mp-20343) 0.5183 0.026 3
NaAgO2 (mp-754326) 0.2483 0.000 3
Li3Cu4NiO8 (mp-770350) 0.5008 0.046 4
Li3Cr(CuO2)4 (mp-769804) 0.5984 0.032 4
Li4Fe(OF)2 (mp-764561) 0.6147 0.092 4
Li5VO4F (mp-765359) 0.6325 0.046 4
Li5Nb2Cu3O10 (mp-755312) 0.5341 0.076 4
Ti7O8 (mp-779692) 0.6792 0.116 2
Fe3O4 (mp-18731) 0.7243 0.109 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv O
Final Energy/Atom
-5.0831 eV
Corrected Energy
-21.7370 eV
-21.7370 eV = -20.3324 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 74978
Submitted by
User remarks:
  • Lithium copper(III) 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)