material

Li3Au

ID:

mp-11247

DOI:

10.17188/1187669


Tags: High pressure experimental phase Gold lithium (1/3)

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
-0.406 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
5.77 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
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 0> 168.7
AlN (mp-661) <1 0 0> <1 0 0> 278.3
AlN (mp-661) <1 0 1> <1 1 0> 281.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 168.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 206.6
GaAs (mp-2534) <1 0 0> <1 0 0> 159.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 39.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 56.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 68.9
GaN (mp-804) <0 0 1> <1 1 1> 275.4
GaN (mp-804) <1 0 0> <1 1 0> 168.7
GaN (mp-804) <1 1 1> <1 0 0> 159.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 198.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 238.5
KCl (mp-23193) <1 0 0> <1 0 0> 39.8
KCl (mp-23193) <1 1 0> <1 1 0> 56.2
KCl (mp-23193) <1 1 1> <1 1 1> 68.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 337.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 318.0
InAs (mp-20305) <1 0 0> <1 0 0> 39.8
InAs (mp-20305) <1 1 0> <1 1 0> 56.2
InAs (mp-20305) <1 1 1> <1 1 1> 68.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 159.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 79.5
CdS (mp-672) <0 0 1> <1 1 0> 224.9
LiF (mp-1138) <1 1 1> <1 1 1> 206.6
Te2W (mp-22693) <0 0 1> <1 1 0> 112.4
Te2W (mp-22693) <0 1 0> <1 1 1> 275.4
Te2W (mp-22693) <1 0 0> <1 0 0> 198.8
Te2W (mp-22693) <1 0 1> <1 0 0> 198.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 198.8
YVO4 (mp-19133) <1 0 0> <1 1 0> 224.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 198.8
TePb (mp-19717) <1 0 0> <1 0 0> 357.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 198.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 275.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 275.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 198.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 198.8
Ag (mp-124) <1 0 0> <1 0 0> 159.0
Ag (mp-124) <1 1 0> <1 1 0> 224.9
Ag (mp-124) <1 1 1> <1 1 1> 206.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 68.9
BN (mp-984) <0 0 1> <1 0 0> 198.8
BN (mp-984) <1 0 1> <1 1 0> 337.3
BN (mp-984) <1 1 0> <1 1 1> 68.9
BN (mp-984) <1 1 1> <1 0 0> 278.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 68.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 224.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 275.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 43 43 0 0 0
43 41 43 0 0 0
43 43 41 0 0 0
0 0 0 28 0 0
0 0 0 0 28 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
-266 136.9 136.9 0 0 0
136.9 -266 136.9 0 0 0
136.9 136.9 -266 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Shear Modulus GV
16 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
-29.30
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiIn2Pt (mp-20265) 0.0000 0.000 3
Cd2AgAu (mp-31170) 0.0000 0.000 3
CrGaFe2 (mp-30570) 0.0000 0.083 3
TiAlCo2 (mp-5407) 0.0000 0.000 3
Li2CdSb (mp-16271) 0.0000 0.025 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
SmMg3 (mp-30779) 0.0000 0.000 2
Fe3Si (mp-2199) 0.0000 0.000 2
Ni3Sb (mp-10260) 0.0000 0.048 2
Li3Pd (mp-11489) 0.0000 0.000 2
Cu3Sb (mp-2002) 0.0000 0.175 2
Er (mp-10753) 0.0000 0.141 1
W (mp-91) 0.0000 0.000 1
Tm (mp-10661) 0.0000 0.141 1
Ho (mp-7236) 0.0000 0.139 1
Pb (mp-22692) 0.0000 0.047 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 Au
Final Energy/Atom
-2.6555 eV
Corrected Energy
-10.6220 eV
-10.6220 eV = -10.6220 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58524
Submitted by
User remarks:
  • High pressure experimental phase
  • Gold lithium (1/3)

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)