material

Li15Au4

ID:

mp-567395

DOI:

10.17188/1273848


Tags: Lithium gold (15/4)

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
-0.350 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
4.67 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
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]
Cu (mp-30) <1 0 0> <1 0 0> 0.003 117.2
Cu (mp-30) <1 1 0> <1 1 0> 0.003 165.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 234.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.010 165.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.017 165.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.018 165.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.019 165.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.020 117.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.024 165.7
SiC (mp-7631) <0 0 1> <1 1 0> 0.024 165.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.025 165.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.031 234.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.034 165.7
BN (mp-984) <0 0 1> <1 0 0> 0.037 234.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.054 165.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.066 165.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.067 117.2
Si (mp-149) <1 0 0> <1 0 0> 0.071 117.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.071 165.7
Si (mp-149) <1 1 0> <1 1 0> 0.075 165.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.075 165.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.083 165.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.083 234.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.094 117.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.105 234.4
AlN (mp-661) <1 0 0> <1 0 0> 0.130 234.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.146 117.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.148 234.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.154 165.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.155 165.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.318 117.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 22 22 -0 0 0
22 41 22 -0 0 0
22 22 41 -0 0 0
-0 -0 -0 16 0 0
0 0 0 0 16 -0
0 0 0 0 -0 16
Compliance Tensor Sij (10-12Pa-1)
39.9 -14.1 -14.1 0 0 0
-14.1 39.9 -14.1 0 0 0
-14.1 -14.1 39.9 0 0 0
0 0 0 62.2 0 0
0 0 0 0 62.2 0
0 0 0 0 0 62.2
Shear Modulus GV
13 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
0.38
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 Au
Final Energy/Atom
-2.5468 eV
Corrected Energy
-96.7778 eV
-96.7778 eV = -96.7778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150973

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)