material

LiCd2Au

ID:

mp-867160

DOI:

10.17188/1311807


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
-0.341 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
9.44 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]
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 127.2
AlN (mp-661) <1 1 0> <1 1 0> 254.4
GaAs (mp-2534) <1 1 0> <1 1 0> 190.8
GaAs (mp-2534) <1 1 1> <1 1 1> 233.7
GaN (mp-804) <1 0 0> <1 1 0> 254.4
GaN (mp-804) <1 1 0> <1 1 0> 254.4
SiO2 (mp-6930) <1 0 0> <1 1 0> 254.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 318.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 233.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 254.4
CdS (mp-672) <1 1 0> <1 1 0> 190.8
TePb (mp-19717) <1 0 0> <1 0 0> 45.0
TePb (mp-19717) <1 1 0> <1 1 0> 63.6
TePb (mp-19717) <1 1 1> <1 1 1> 77.9
Ag (mp-124) <1 1 0> <1 1 0> 190.8
GaSe (mp-1943) <0 0 1> <1 0 0> 224.9
BN (mp-984) <1 0 0> <1 0 0> 224.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 318.0
CdTe (mp-406) <1 0 0> <1 0 0> 45.0
CdTe (mp-406) <1 1 1> <1 1 1> 77.9
SiC (mp-7631) <0 0 1> <1 0 0> 224.9
SiC (mp-7631) <1 1 0> <1 1 0> 254.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 311.6
MgO (mp-1265) <1 0 0> <1 0 0> 89.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 45.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 224.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 314.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 179.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 77.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 224.9
C (mp-66) <1 0 0> <1 0 0> 224.9
AlN (mp-661) <0 0 1> <1 1 1> 311.6
AlN (mp-661) <1 0 1> <1 1 0> 318.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 127.2
CeO2 (mp-20194) <1 1 1> <1 1 0> 254.4
GaN (mp-804) <1 0 1> <1 1 0> 190.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 318.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 190.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 269.8
Mg (mp-153) <0 0 1> <1 1 0> 318.0
Mg (mp-153) <1 0 0> <1 1 0> 254.4
Mg (mp-153) <1 1 0> <1 1 0> 254.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 190.8
DyScO3 (mp-31120) <1 0 1> <1 0 0> 269.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 190.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 224.9
CdS (mp-672) <1 0 0> <1 0 0> 224.9
LiF (mp-1138) <1 1 0> <1 1 0> 190.8
LaF3 (mp-905) <0 0 1> <1 1 1> 311.6
PbS (mp-21276) <1 0 0> <1 0 0> 179.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
88 84 84 0 0 0
84 88 84 0 0 0
84 84 88 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
155.7 -75.9 -75.9 0 0 0
-75.9 155.7 -75.9 0 0 0
-75.9 -75.9 155.7 0 0 0
0 0 0 22.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 22.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
22.24
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbPrCd2 (mp-980044) 0.0000 0.000 3
SmCdPd2 (mp-978517) 0.0000 0.006 3
PrLuIn2 (mp-975932) 0.0000 0.000 3
CdGaRh2 (mp-861909) 0.0000 0.000 3
HfBeRh2 (mp-865163) 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
ZnCr3 (mp-971752) 0.0000 0.230 2
ZnCo3 (mp-971744) 0.0000 0.076 2
In3Ga (mp-974309) 0.0000 0.047 2
PrCd3 (mp-862755) 0.0000 0.000 2
V3Os (mp-866121) 0.0000 0.000 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 Cd Au
Final Energy/Atom
-2.0938 eV
Corrected Energy
-8.3752 eV
-8.3752 eV = -8.3752 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)