material

LiCu3

ID:

mp-974058

DOI:

10.17188/1314432


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
-0.013 eV

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

Energy Above Hull / Atom
0.021 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
6.87 g/cm3

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

Decomposes To
LiCu3
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 1 1> 229.7
AlN (mp-661) <1 0 0> <1 1 1> 287.1
AlN (mp-661) <1 1 0> <1 0 0> 298.4
GaAs (mp-2534) <1 0 0> <1 0 0> 33.2
GaAs (mp-2534) <1 1 0> <1 1 0> 46.9
GaN (mp-804) <0 0 1> <1 1 1> 172.3
GaN (mp-804) <1 0 0> <1 1 0> 328.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 140.7
KCl (mp-23193) <1 0 0> <1 0 0> 165.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 46.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 165.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 33.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 46.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 33.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 165.8
CdS (mp-672) <1 0 0> <1 1 0> 328.2
CdS (mp-672) <1 1 1> <1 0 0> 265.3
LiF (mp-1138) <1 0 0> <1 0 0> 33.2
LiF (mp-1138) <1 1 0> <1 1 0> 46.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 265.3
TePb (mp-19717) <1 1 1> <1 1 1> 229.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 229.7
Ag (mp-124) <1 1 0> <1 1 0> 46.9
Ag (mp-124) <1 1 1> <1 0 0> 232.1
BN (mp-984) <1 1 1> <1 1 0> 234.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 234.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 33.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 140.7
TeO2 (mp-2125) <0 1 1> <1 0 0> 232.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 140.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 232.1
SiC (mp-7631) <0 0 1> <1 1 1> 57.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 298.4
MgO (mp-1265) <1 0 0> <1 0 0> 165.8
MgO (mp-1265) <1 1 0> <1 1 0> 281.3
MgO (mp-1265) <1 1 1> <1 1 1> 229.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 165.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 328.2
TiO2 (mp-2657) <1 0 1> <1 1 1> 229.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 328.2
C (mp-66) <1 0 0> <1 0 0> 165.8
C (mp-66) <1 1 0> <1 1 0> 140.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 93.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 132.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 281.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 46.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 165.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 66.3
Mg (mp-153) <0 0 1> <1 1 0> 234.5
Mg (mp-153) <1 0 0> <1 1 0> 187.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-21 -19 -19 0 0 0
-19 -21 -19 0 0 0
-19 -19 -21 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
-355.2 169.1 169.1 0 0 0
169.1 -355.2 169.1 0 0 0
169.1 169.1 -355.2 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 14.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
-20 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
-20 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
-20 GPa
Elastic Anisotropy
-87.52
Poisson's Ratio
1.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnGaIr2 (mp-977356) 0.0000 0.000 3
NdDyTl2 (mp-975528) 0.0000 0.003 3
HoMgTl2 (mp-864747) 0.0000 0.000 3
Dy2AgOs (mp-864977) 0.0000 0.000 3
Tb2IrPd (mp-867236) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Yb3Tc (mp-979954) 0.0000 0.405 2
Nb3Ru (mp-977434) 0.0000 0.000 2
NdAu3 (mp-975073) 0.0000 0.014 2
EuCd3 (mp-864634) 0.0000 0.000 2
Li3Cd (mp-867343) 0.0000 0.002 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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
Final Energy/Atom
-3.5649 eV
Corrected Energy
-14.2597 eV
-14.2597 eV = -14.2597 eV (uncorrected energy)

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)