material

CuAuO2

ID:

mp-754126

DOI:

10.17188/1289257


Material Details

Final Magnetic Moment
1.602 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
-0.676 eV

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

Energy Above Hull / Atom
0.027 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
9.93 g/cm3

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

Decomposes To
CuAuO2
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 151.6
GaN (mp-804) <1 0 0> <0 0 1> 0.001 151.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 199.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.006 191.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.009 199.4
AlN (mp-661) <1 1 1> <0 0 1> 0.009 255.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.012 55.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.017 199.4
InP (mp-20351) <1 1 1> <0 0 1> 0.017 247.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.019 335.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.023 255.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.023 143.6
Ag (mp-124) <1 1 0> <0 0 1> 0.024 319.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.024 47.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.025 223.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.026 127.6
AlN (mp-661) <1 1 0> <0 0 1> 0.027 327.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.027 327.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.030 127.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.030 199.4
C (mp-48) <1 1 1> <0 0 1> 0.031 167.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.031 231.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.031 151.6
Al (mp-134) <1 1 1> <0 0 1> 0.033 199.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.037 295.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.037 167.5
Mg (mp-153) <1 0 0> <0 0 1> 0.037 151.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.038 223.3
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.039 223.3
Mg (mp-153) <1 1 0> <0 0 1> 0.040 143.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.041 311.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.048 247.3
WS2 (mp-224) <1 1 0> <0 0 1> 0.050 311.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.050 287.2
BN (mp-984) <0 0 1> <0 0 1> 0.051 71.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.052 191.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.053 199.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.056 159.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.057 159.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.059 231.3
CdS (mp-672) <1 0 0> <0 0 1> 0.061 199.4
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.064 127.6
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.066 127.6
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.066 327.0
BN (mp-984) <1 1 1> <0 0 1> 0.068 239.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.069 127.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.072 247.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.074 199.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.076 143.6
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.077 95.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 117 120 14 0 0
117 145 120 -14 -0 0
120 120 397 0 0 0
14 -14 0 24 0 -0
0 -0 0 0 24 14
0 0 0 -0 14 14
Compliance Tensor Sij (10-12Pa-1)
45.1 -39.8 -1.6 -49.9 0 0
-39.8 45.1 -1.6 49.9 0 0
-1.6 -1.6 3.5 0 0 0
-49.9 49.9 0 101.2 0 0
0 0 0 0 101.2 -99.8
0 0 0 0 -99.8 169.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
14.20
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Au O
Final Energy/Atom
-4.6359 eV
Corrected Energy
-19.9484 eV
-19.9484 eV = -18.5438 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)