material

LiCuO2

ID:

mp-25372

DOI:

10.17188/1200594


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
Non-magnetic
Formation Energy / Atom
-1.383 eV

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

Energy Above Hull / Atom
0.073 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
4.77 g/cm3

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

Decomposes To
LiCuO2
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

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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 67.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.002 164.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.002 218.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.004 218.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.004 67.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.004 218.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 186.6
Ag (mp-124) <1 1 1> <0 0 1> 0.007 29.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.008 194.1
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.009 213.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.011 52.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.012 67.2
Ge (mp-32) <1 1 1> <0 0 1> 0.016 231.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.017 261.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.021 321.0
BN (mp-984) <1 1 1> <0 0 1> 0.025 238.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.025 291.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.033 52.3
C (mp-66) <1 1 0> <1 1 0> 0.034 72.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.035 218.7
Si (mp-149) <1 1 1> <0 0 1> 0.036 52.3
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.039 213.8
Au (mp-81) <1 1 1> <0 0 1> 0.039 29.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.040 52.3
CdS (mp-672) <1 1 1> <1 0 0> 0.042 210.5
AlN (mp-661) <1 1 1> <1 0 1> 0.046 85.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.048 231.4
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.049 213.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.051 218.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.052 276.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.054 261.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.057 313.6
AlN (mp-661) <1 0 0> <0 0 1> 0.058 141.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.060 218.7
Cu (mp-30) <1 1 1> <0 0 1> 0.061 22.4
Mg (mp-153) <1 0 1> <1 0 0> 0.064 168.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.065 186.6
C (mp-66) <1 1 1> <0 0 1> 0.065 22.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.068 231.4
InP (mp-20351) <1 1 1> <0 0 1> 0.069 186.6
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.069 213.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.072 201.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.077 231.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.078 22.4
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.078 213.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.079 89.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.081 291.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.082 141.8
Cu (mp-30) <1 1 0> <1 1 0> 0.083 72.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.083 231.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 88 65 -6 0 -0
88 247 65 6 -0 -0
65 65 185 -0 0 -0
-6 6 -0 50 -0 -0
0 -0 0 -0 50 -6
-0 -0 -0 -0 -6 80
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.4 -1.2 0.8 0 0
-1.4 4.9 -1.2 -0.8 0 0
-1.2 -1.2 6.2 0 0 0
0.8 -0.8 0 20.2 0 0
0 0 0 0 20.2 1.6
0 0 0 0 1.6 12.7
Shear Modulus GV
67 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4Fe3CuO8 (mp-763924) 0.0673 0.025 4
Li2VO2F (mp-764686) 0.0610 0.007 4
Li4CrFe3O8 (mp-765495) 0.0699 0.002 4
Li4FeCu3O8 (mp-771812) 0.0749 0.060 4
Li2FeO2F (mp-781963) 0.0583 0.002 4
GdBi (mp-614481) 0.2132 0.000 2
AlAs (mp-988940) 0.1924 0.277 2
VO (mp-714885) 0.1828 0.030 2
AgTe3 (mp-28246) 0.1497 0.011 2
HgO (mp-545619) 0.1778 0.144 2
NaGdSe2 (mp-999489) 0.0543 0.000 3
LiMnO2 (mp-25539) 0.0354 0.080 3
LiTiO2 (mp-25417) 0.0694 0.022 3
LiNiO2 (mp-25592) 0.0649 0.007 3
Mg7Mn5O12 (mp-764245) 0.0674 0.028 3
S (mp-10869) 0.2875 0.622 1
Hg (mp-982872) 0.2346 0.020 1
K (mp-998881) 0.2443 0.116 1
P (mp-604573) 0.2642 0.141 1
Te (mp-10654) 0.2025 0.044 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Cu_pv
Final Energy/Atom
-5.0014 eV
Corrected Energy
-21.4104 eV
-21.4104 eV = -20.0058 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)