material

LiZrAu2

ID:

mp-865924

DOI:

10.17188/1311102


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
-0.535 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
11.15 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 187.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 229.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 305.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 44.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.002 308.8
AlN (mp-661) <0 0 1> <1 1 1> 0.002 76.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.002 220.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 44.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.004 62.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.004 76.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.007 187.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.007 229.2
Ge (mp-32) <1 1 0> <1 1 0> 0.008 187.2
Ge (mp-32) <1 1 1> <1 1 1> 0.008 229.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.009 44.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.010 62.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.010 76.4
Ni (mp-23) <1 0 0> <1 0 0> 0.010 220.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.012 76.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 76.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.014 305.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.014 176.5
InP (mp-20351) <1 0 0> <1 0 0> 0.017 176.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.021 187.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 249.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.026 352.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.029 308.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.030 308.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.031 308.8
Cu (mp-30) <1 0 0> <1 0 0> 0.037 220.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.038 187.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.038 220.6
Cu (mp-30) <1 1 0> <1 0 0> 0.045 352.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.047 187.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.048 220.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.052 264.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.054 124.8
C (mp-48) <0 0 1> <1 0 0> 0.056 220.6
Mg (mp-153) <1 0 0> <1 1 0> 0.059 249.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.066 187.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.073 312.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.075 312.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.075 264.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.076 352.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.081 187.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.088 132.4
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.097 176.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.101 62.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.103 264.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.110 249.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
109 98 98 0 0 0
98 109 98 0 0 0
98 98 109 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
62.9 -29.8 -29.8 0 0 0
-29.8 62.9 -29.8 0 0 0
-29.8 -29.8 62.9 0 0 0
0 0 0 58.4 0 0
0 0 0 0 58.4 0
0 0 0 0 0 58.4
Shear Modulus GV
12 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
1.79
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Zr_sv Au
Final Energy/Atom
-4.7861 eV
Corrected Energy
-19.1444 eV
-19.1444 eV = -19.1444 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)