material

Li2CuBiO4

ID:

mp-754238

DOI:

10.17188/1289314


Material Details

Final Magnetic Moment
-0.001 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
-1.558 eV

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

Energy Above Hull / Atom
0.105 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
6.58 g/cm3

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

Decomposes To
Li3CuO3 + LiCuO2 + Bi2O3
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
I4m2 [119]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 246.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.001 151.4
Cu (mp-30) <1 0 0> <0 0 1> 0.002 170.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 208.2
Mg (mp-153) <1 1 1> <0 0 1> 0.006 151.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.007 246.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 151.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.013 203.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.018 94.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.019 246.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.023 162.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.023 132.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.023 162.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 132.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.024 122.0
C (mp-66) <1 1 0> <1 0 0> 0.024 162.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.025 81.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.030 151.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 151.4
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.038 313.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.038 37.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.040 151.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.041 246.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.048 227.1
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.048 37.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.052 162.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.055 151.4
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.055 224.2
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.059 283.9
Au (mp-81) <1 1 0> <1 0 1> 0.060 224.2
BN (mp-984) <0 0 1> <0 0 1> 0.061 132.5
GaSb (mp-1156) <1 1 0> <1 0 0> 0.067 162.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.067 170.3
Si (mp-149) <1 0 0> <0 0 1> 0.068 151.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.068 246.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.073 151.4
LiF (mp-1138) <1 1 0> <1 1 1> 0.076 302.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.077 243.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.078 18.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.081 115.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.082 246.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.083 287.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.083 284.6
GaN (mp-804) <1 1 1> <0 0 1> 0.083 151.4
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.088 122.0
PbSe (mp-2201) <1 1 0> <1 0 0> 0.090 162.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.092 284.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.093 94.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.093 162.6
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.094 284.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 71 65 0 0 0
71 182 65 0 0 0
65 65 129 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.9 -2.7 0 0 0
-1.9 7.2 -2.7 0 0 0
-2.7 -2.7 10.5 0 0 0
0 0 0 17.4 0 0
0 0 0 0 17.4 0
0 0 0 0 0 16.6
Shear Modulus GV
54 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YAgSe2 (mp-676284) 0.1732 0.003 3
NaNdS2 (mp-676360) 0.1619 0.012 3
NaLaS2 (mp-675230) 0.1683 0.000 3
NaPrS2 (mp-675199) 0.1742 0.000 3
NaCeS2 (mp-36536) 0.1659 0.000 3
HfMg6ZnO8 (mp-1032546) 0.1401 0.364 4
Mg6TiCuO8 (mp-1032105) 0.1384 0.218 4
Mg6TiCrO8 (mp-1031430) 0.1252 0.212 4
Li2ZrCuO4 (mp-754213) 0.0643 0.071 4
HfMg6BO8 (mp-1033138) 0.1545 0.559 4
LiTe3 (mp-27466) 0.2457 0.011 2
In2Se3 (mp-1068548) 0.4582 0.522 2
CoO (mp-561809) 0.4396 0.128 2
SrN (mp-1078609) 0.4440 0.437 2
Sb2Te3 (mp-1080789) 0.3411 1.144 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.7362 0.003 5
Hg (mp-982872) 0.4989 0.020 1
Se (mp-7755) 0.5274 0.180 1
Te (mp-10654) 0.5207 0.044 1
Te (mp-105) 0.4179 0.042 1
P (mp-53) 0.5347 0.141 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 Cu_pv Bi O
Final Energy/Atom
-5.1510 eV
Corrected Energy
-44.0173 eV
-44.0173 eV = -41.2081 eV (uncorrected energy) - 2.8092 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)