material

Li3CuO3

ID:

mp-19970

DOI:

10.17188/1195152


Tags: Trilithium 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
Unknown
Formation Energy / Atom
-1.789 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
3.13 g/cm3

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

Decomposes To
Stable
Band Gap
1.178 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 77.4
BN (mp-984) <0 0 1> <1 0 0> 0.000 191.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 154.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.001 309.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.001 77.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 77.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.005 309.5
Ni (mp-23) <1 0 0> <0 0 1> 0.007 309.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.007 232.1
GaTe (mp-542812) <0 0 1> <1 1 0> 0.009 225.7
Ag (mp-124) <1 0 0> <0 0 1> 0.010 154.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.011 309.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.012 287.3
AlN (mp-661) <0 0 1> <1 1 0> 0.014 135.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.015 77.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.015 287.3
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.017 180.6
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.017 251.1
C (mp-66) <1 1 1> <1 0 0> 0.026 223.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.026 77.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.028 316.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.029 309.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.029 167.4
Au (mp-81) <1 0 0> <0 0 1> 0.030 154.7
InSb (mp-20012) <1 1 0> <1 0 1> 0.031 251.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.031 77.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.032 223.5
GaN (mp-804) <0 0 1> <1 0 1> 0.033 251.1
CdTe (mp-406) <1 1 0> <1 0 1> 0.034 251.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.034 180.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.034 180.6
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.044 251.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.046 223.5
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.050 251.1
Mg (mp-153) <1 1 0> <1 0 0> 0.051 287.3
Cu (mp-30) <1 1 1> <1 0 0> 0.051 223.5
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.055 319.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.056 95.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.059 154.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.060 255.4
Mg (mp-153) <1 0 1> <1 0 0> 0.060 223.5
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.062 225.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.064 159.6
ZnO (mp-2133) <0 0 1> <1 1 0> 0.067 180.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.073 223.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.080 154.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.081 83.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.086 154.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.087 167.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.088 77.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 55 55 0 0 0
55 118 62 0 0 0
55 62 118 0 0 0
0 0 0 59 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
11.3 -3.4 -3.4 0 0 0
-3.4 12.8 -5.1 0 0 0
-3.4 -5.1 12.8 0 0 0
0 0 0 17.1 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Shear Modulus GV
36 GPa
Bulk Modulus KV
78 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
78 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Cu_pv
Final Energy/Atom
-5.0067 eV
Corrected Energy
-148.6152 eV
-148.6152 eV = -140.1878 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 4201

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)