material

Li(CuO)3

ID:

mp-753848

DOI:

10.17188/1289163


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
-1.121 eV

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

Energy Above Hull / Atom
0.041 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
5.67 g/cm3

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

Decomposes To
LiCuO + CuO
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdS (mp-672) <0 0 1> <1 0 0> 0.002 290.4
InP (mp-20351) <1 0 0> <0 0 1> 0.006 141.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.007 290.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.007 157.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.007 217.8
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.008 205.4
Mg (mp-153) <1 1 1> <1 0 0> 0.012 181.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.012 78.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.017 197.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.021 181.5
ZnO (mp-2133) <1 0 0> <1 0 1> 0.026 158.2
C (mp-66) <1 1 1> <1 0 0> 0.027 290.4
GaN (mp-804) <1 1 0> <1 1 0> 0.032 205.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.034 290.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.035 217.8
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.036 276.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.036 181.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.038 62.9
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.038 154.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.039 217.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.042 254.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.046 254.1
C (mp-48) <1 0 1> <1 1 1> 0.050 161.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.050 181.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.051 108.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.055 217.8
GaN (mp-804) <1 1 1> <1 0 0> 0.055 181.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.056 290.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.059 276.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.061 62.9
Cu (mp-30) <1 1 1> <1 0 0> 0.061 290.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.061 254.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.065 214.8
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.070 118.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.081 161.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.081 62.9
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.089 214.8
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.089 145.2
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.092 326.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.106 78.6
Cu (mp-30) <1 1 0> <1 1 0> 0.110 205.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.115 31.4
Ag (mp-124) <1 1 1> <1 0 1> 0.120 118.7
Au (mp-81) <1 1 1> <1 0 1> 0.125 118.7
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.128 72.6
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.132 276.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.135 217.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.139 290.4
AlN (mp-661) <1 0 0> <1 0 1> 0.143 79.1
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.144 141.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 124 41 0 0 0
124 242 41 0 0 0
41 41 65 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.7 -2 0 0 0
-2.7 5.8 -2 0 0 0
-2 -2 17.9 0 0 0
0 0 0 43.7 0 0
0 0 0 0 43.7 0
0 0 0 0 0 13.9
Shear Modulus GV
46 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
2.66
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv O
Final Energy/Atom
-4.9642 eV
Corrected Energy
-73.7128 eV
-73.7128 eV = -69.4990 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)