material

ZnAu3

ID:

mp-1755

DOI:

10.17188/1192564


Tags: Gold zinc (3/1)

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
-0.140 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.007 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
15.74 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZnAu3
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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

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]
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.021 231.9
GaSe (mp-1943) <1 0 0> <1 1 0> 0.021 202.2
BN (mp-984) <0 0 1> <1 0 0> 0.026 191.0
TiO2 (mp-390) <1 0 0> <0 1 0> 0.030 331.2
GaAs (mp-2534) <1 0 0> <0 1 0> 0.034 33.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.034 95.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.035 95.5
Ge (mp-32) <1 0 0> <0 1 0> 0.035 33.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.035 95.5
C (mp-66) <1 0 0> <0 1 0> 0.036 165.6
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.039 165.6
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.047 33.1
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.058 265.0
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.061 231.9
LiF (mp-1138) <1 0 0> <0 1 0> 0.062 33.1
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.068 132.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.068 286.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.070 95.5
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.072 66.2
C (mp-48) <0 0 1> <0 1 0> 0.073 298.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.074 191.0
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.077 364.4
Au (mp-81) <1 0 0> <0 1 0> 0.078 298.1
Cu (mp-30) <1 1 1> <0 1 0> 0.078 364.4
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.079 231.9
AlN (mp-661) <1 1 0> <0 1 0> 0.093 298.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.096 286.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.096 231.9
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.101 231.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.103 132.5
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.106 165.6
Al (mp-134) <1 1 0> <1 1 1> 0.111 140.1
LaF3 (mp-905) <1 0 0> <0 1 0> 0.114 265.0
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.120 132.5
Ag (mp-124) <1 1 0> <0 0 1> 0.125 97.0
InP (mp-20351) <1 0 0> <1 0 0> 0.127 286.5
AlN (mp-661) <1 0 1> <0 1 0> 0.132 198.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.135 95.5
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.142 231.9
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.143 140.1
KCl (mp-23193) <1 0 0> <0 1 0> 0.144 165.6
Ni (mp-23) <1 1 0> <1 0 0> 0.147 191.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.150 191.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.150 136.1
Cu (mp-30) <1 0 0> <0 1 0> 0.157 66.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.159 286.5
Ag (mp-124) <1 0 0> <0 1 1> 0.174 102.5
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.182 265.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.194 136.1
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.194 364.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
146 113 106 0 0 0
113 167 111 0 0 0
106 111 153 0 0 0
0 0 0 40 0 0
0 0 0 0 26 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
17.4 -7.2 -6.9 0 0 0
-7.2 14.7 -5.7 0 0 0
-6.9 -5.7 15.5 0 0 0
0 0 0 25.2 0 0
0 0 0 0 38.6 0
0 0 0 0 0 24.8
Shear Modulus GV
30 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
33
U Values
--
Pseudopotentials
VASP PAW: Zn Au
Final Energy/Atom
-2.9141 eV
Corrected Energy
-46.6262 eV
-46.6262 eV = -46.6262 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58627
  • 654236
  • 150693

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)