material

Li2CuAs

ID:

mp-15686

DOI:

10.17188/1191320


Tags: Copper lithium arsenide (1/2/1)

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
-0.520 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
4.19 g/cm3

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

Decomposes To
Stable
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 15.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 198.0
CsI (mp-614603) <1 1 1> <0 0 1> 0.005 106.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.007 198.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.010 45.7
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.011 178.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 182.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.012 198.0
CdS (mp-672) <0 0 1> <0 0 1> 0.017 15.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.017 288.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.017 133.1
AlN (mp-661) <1 1 1> <0 0 1> 0.017 228.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.019 230.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.020 228.5
Te2W (mp-22693) <0 1 1> <1 0 1> 0.020 292.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.021 230.5
CdS (mp-672) <1 1 1> <0 0 1> 0.023 258.9
Au (mp-81) <1 0 0> <0 0 1> 0.024 121.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.024 228.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.026 166.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.026 228.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.028 198.0
Mg (mp-153) <0 0 1> <0 0 1> 0.033 60.9
InP (mp-20351) <1 1 1> <0 0 1> 0.034 60.9
Ag (mp-124) <1 0 0> <0 0 1> 0.037 121.8
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.040 298.0
GaN (mp-804) <1 1 0> <1 0 0> 0.043 266.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.046 106.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.053 33.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.062 230.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.066 230.5
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.070 288.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.074 198.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.074 60.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.074 60.9
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.076 59.6
Ag (mp-124) <1 1 0> <1 0 1> 0.077 73.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.082 99.8
Au (mp-81) <1 1 0> <1 0 1> 0.082 73.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.084 266.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.089 232.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.090 365.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.091 319.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.092 332.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.097 232.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.098 198.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.099 289.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.099 228.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.102 288.1
AlN (mp-661) <1 1 0> <1 0 0> 0.102 166.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 46 8 0 0 0
46 139 8 0 0 0
8 8 80 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
8.1 -2.6 -0.6 0 0 0
-2.6 8.1 -0.6 0 0 0
-0.6 -0.6 12.6 0 0 0
0 0 0 40.2 0 0
0 0 0 0 40.2 0
0 0 0 0 0 21.4
Shear Modulus GV
39 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv As
Final Energy/Atom
-3.6633 eV
Corrected Energy
-29.3061 eV
-29.3061 eV = -29.3061 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43938

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)