material

ZnAuO3

ID:

mp-971700

DOI:

10.17188/1313581


Material Details

Final Magnetic Moment
2.772 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.169 eV

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

Energy Above Hull / Atom
0.787 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
8.46 g/cm3

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

Decomposes To
ZnO2 + Au2O3 + ZnO
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
Pm3m [221]
Hall
-P 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]
Te2W (mp-22693) <0 1 1> <1 0 0> -0.009 232.2
AlN (mp-661) <1 1 1> <1 0 0> -0.004 201.2
CdS (mp-672) <0 0 1> <1 1 1> 0.000 107.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 77.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.000 262.7
Au (mp-81) <1 1 0> <1 1 0> 0.000 197.0
Au (mp-81) <1 0 0> <1 0 0> 0.000 139.3
GaN (mp-804) <1 1 0> <1 1 0> 0.001 87.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 31.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.002 187.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 77.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.002 107.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 87.6
GaN (mp-804) <0 0 1> <1 1 1> 0.002 26.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 61.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.003 77.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.007 53.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.009 31.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.009 107.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.011 46.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.011 278.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.012 80.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.012 107.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.013 232.2
Ag (mp-124) <1 1 0> <1 1 0> 0.013 197.0
Ag (mp-124) <1 0 0> <1 0 0> 0.015 139.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.016 43.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.016 61.9
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.016 53.6
Ni (mp-23) <1 0 0> <1 0 0> 0.016 61.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.018 107.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.021 278.6
GaN (mp-804) <1 1 1> <1 1 1> 0.028 214.5
Mg (mp-153) <1 1 0> <1 1 0> 0.029 87.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.030 131.3
C (mp-66) <1 1 0> <1 1 0> 0.031 197.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.032 43.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.032 77.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.032 175.1
GaN (mp-804) <1 0 0> <1 1 0> 0.035 153.2
C (mp-48) <0 0 1> <1 0 0> 0.040 170.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.043 218.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.047 139.3
AlN (mp-661) <0 0 1> <1 0 0> 0.051 77.4
C (mp-48) <1 0 0> <1 1 0> 0.052 175.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.056 77.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.057 131.3
CdS (mp-672) <1 1 0> <1 1 0> 0.060 197.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.061 284.6
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.061 53.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 74 74 0 0 0
74 150 74 0 0 0
74 74 150 0 0 0
0 0 0 -5 0 0
0 0 0 0 -5 0
0 0 0 0 0 -5
Compliance Tensor Sij (10-12Pa-1)
9.9 -3.3 -3.3 0 0 0
-3.3 9.9 -3.3 0 0 0
-3.3 -3.3 9.9 0 0 0
0 0 0 -205.2 0 0
0 0 0 0 -205.2 0
0 0 0 0 0 -205.2
Shear Modulus GV
12 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
-9 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
-11.86
Poisson's Ratio
0.49

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zn Au O
Final Energy/Atom
-3.6183 eV
Corrected Energy
-20.1982 eV
-20.1982 eV = -18.0913 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

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)