material

LiZnAu2

ID:

mp-861932

DOI:

10.17188/1309321


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
-0.425 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
12.31 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

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> 169.0
AlN (mp-661) <1 0 0> <1 0 0> 278.9
GaAs (mp-2534) <1 0 0> <1 0 0> 159.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 39.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 56.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 69.0
GaN (mp-804) <0 0 1> <1 1 1> 276.0
GaN (mp-804) <1 0 0> <1 1 0> 169.0
GaN (mp-804) <1 1 1> <1 0 0> 159.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 199.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 239.1
AlN (mp-661) <1 0 1> <1 1 0> 281.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 169.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 207.0
KCl (mp-23193) <1 0 0> <1 0 0> 39.8
KCl (mp-23193) <1 1 0> <1 1 0> 56.3
KCl (mp-23193) <1 1 1> <1 1 1> 69.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 318.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 79.7
LiF (mp-1138) <1 1 1> <1 1 1> 207.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 338.1
InAs (mp-20305) <1 0 0> <1 0 0> 39.8
InAs (mp-20305) <1 1 0> <1 1 0> 56.3
InAs (mp-20305) <1 1 1> <1 1 1> 69.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 159.4
Te2W (mp-22693) <0 0 1> <1 1 0> 112.7
Te2W (mp-22693) <0 1 0> <1 1 1> 276.0
Te2W (mp-22693) <1 0 1> <1 0 0> 199.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 199.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 199.2
Te2Mo (mp-602) <1 0 0> <1 1 1> 276.0
Te2Mo (mp-602) <1 1 0> <1 0 0> 199.2
Ag (mp-124) <1 0 0> <1 0 0> 159.4
Ag (mp-124) <1 1 0> <1 1 0> 225.4
Ag (mp-124) <1 1 1> <1 1 1> 207.0
CdS (mp-672) <0 0 1> <1 1 0> 225.4
Te2W (mp-22693) <1 0 0> <1 0 0> 199.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 199.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 225.4
TePb (mp-19717) <1 0 0> <1 0 0> 358.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 69.0
BN (mp-984) <0 0 1> <1 0 0> 199.2
BN (mp-984) <1 0 1> <1 1 0> 338.1
BN (mp-984) <1 1 0> <1 1 1> 69.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 276.0
Te2Mo (mp-602) <1 1 1> <1 0 0> 199.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 169.0
BN (mp-984) <1 1 1> <1 0 0> 278.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 69.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 225.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 92 92 0 0 0
92 90 92 0 0 0
92 92 90 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
-290.3 147 147 0 0 0
147 -290.3 147 0 0 0
147 147 -290.3 0 0 0
0 0 0 20.4 0 0
0 0 0 0 20.4 0
0 0 0 0 0 20.4
Shear Modulus GV
29 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
-53.92
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AcTlHg2 (mp-984551) 0.0000 0.000 3
PmDyHg2 (mp-983427) 0.0000 0.000 3
MgScPd2 (mp-977566) 0.0000 0.000 3
Sm2AlZn (mp-972504) 0.0000 0.012 3
Ta2TcW (mp-972209) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
Sn3B (mp-978917) 0.0000 0.939 2
Rb3Nd (mp-974850) 0.0000 0.603 2
Ti3Si (mp-998986) 0.0000 0.193 2
LiB (mp-1001831) 0.0000 0.374 2
Fe3Ni (mp-1007853) 0.0000 0.062 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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 Zn Au
Final Energy/Atom
-2.8569 eV
Corrected Energy
-11.4276 eV
-11.4276 eV = -11.4276 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)