material

LiAu3

ID:

mp-11248

DOI:

10.17188/1187670


Tags: Gold lithium (3/1)

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
-0.357 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
14.69 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
Pm3m [221]
Hall
-P 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 ↑ ↓

  • 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]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 258.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 28.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 28.7
Ge (mp-32) <1 0 0> <1 0 0> 0.000 33.2
Ge (mp-32) <1 1 0> <1 1 0> 0.000 46.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.001 201.2
Si (mp-149) <1 0 0> <1 0 0> 0.001 149.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.001 201.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.005 115.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.005 115.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.006 201.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.006 93.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.007 258.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.008 33.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.008 46.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.010 70.4
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.011 305.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 16.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.013 23.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.014 28.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.018 187.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.018 66.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.019 93.9
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.020 115.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.023 33.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.024 46.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.026 265.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.027 187.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.029 215.7
Mg (mp-153) <0 0 1> <1 1 1> 0.031 115.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.039 211.2
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.040 315.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.041 93.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.048 258.1
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.052 258.1
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.053 315.3
CdS (mp-672) <1 0 1> <1 1 0> 0.054 164.3
CdS (mp-672) <0 0 1> <1 1 1> 0.056 201.2
Ni (mp-23) <1 1 0> <1 1 0> 0.071 70.4
Ni (mp-23) <1 1 1> <1 1 1> 0.073 86.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.076 331.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.076 132.8
LaF3 (mp-905) <1 0 1> <1 0 0> 0.081 282.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.084 99.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.084 201.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.088 315.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.089 86.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.090 46.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.091 305.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 89 89 0 0 0
89 119 89 0 0 0
89 89 119 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
23.5 -10.1 -10.1 0 0 0
-10.1 23.5 -10.1 0 0 0
-10.1 -10.1 23.5 0 0 0
0 0 0 29.3 0 0
0 0 0 0 29.3 0
0 0 0 0 0 29.3
Shear Modulus GV
26 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv Au
Final Energy/Atom
-3.2901 eV
Corrected Energy
-13.1602 eV
-13.1602 eV = -13.1602 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58525

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)