material

CuAgO2

ID:

mp-675402

DOI:

10.17188/1282689

Warnings: [?]
  1. Volume change > 20.0%

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
-0.499 eV

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

Energy Above Hull / Atom
0.237 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
7.44 g/cm3

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

Decomposes To
CuAgO2
Band Gap
0.143 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.002 269.6
InP (mp-20351) <1 0 0> <0 0 1> 0.002 141.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.003 87.1
CdWO4 (mp-19387) <0 0 1> <1 1 -1> 0.005 122.6
PbS (mp-21276) <1 1 1> <0 1 0> 0.005 62.3
Ag (mp-124) <1 1 1> <0 1 0> 0.006 149.6
C (mp-66) <1 0 0> <1 1 1> 0.012 140.3
Si (mp-149) <1 0 0> <1 1 1> 0.014 210.5
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.016 210.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.019 87.1
SiO2 (mp-6930) <1 0 1> <1 -1 -1> 0.020 105.9
LiNbO3 (mp-3731) <1 0 1> <1 -1 0> 0.020 233.0
LaF3 (mp-905) <1 1 1> <0 1 1> 0.020 103.9
GaN (mp-804) <0 0 1> <0 1 0> 0.023 62.3
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.026 207.9
Au (mp-81) <1 1 1> <0 1 0> 0.031 149.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.035 263.1
LaF3 (mp-905) <1 1 0> <0 1 0> 0.037 187.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.039 84.3
YAlO3 (mp-3792) <0 1 1> <1 -1 -1> 0.039 238.3
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.041 193.0
GaTe (mp-542812) <1 0 1> <1 1 -1> 0.043 98.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.043 263.1
Te2W (mp-22693) <1 1 1> <1 0 1> 0.043 228.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.043 196.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.044 219.9
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.044 168.5
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.045 217.8
Ga2O3 (mp-886) <1 0 1> <1 -1 -1> 0.047 185.4
TeO2 (mp-2125) <1 0 0> <1 -1 0> 0.048 69.9
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.049 124.7
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.049 141.6
Cu (mp-30) <1 1 1> <0 1 0> 0.050 112.2
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.050 250.5
ZrO2 (mp-2858) <0 1 1> <1 -1 -1> 0.052 79.4
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.055 311.6
WS2 (mp-224) <0 0 1> <0 1 0> 0.056 62.3
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.056 62.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.057 152.5
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.059 222.7
Mg (mp-153) <1 1 0> <0 1 -1> 0.062 144.8
SrTiO3 (mp-4651) <1 0 1> <1 -1 0> 0.062 163.1
Si (mp-149) <1 1 1> <0 1 1> 0.064 103.9
YAlO3 (mp-3792) <1 1 1> <1 -1 1> 0.065 124.7
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.066 103.9
LiGaO2 (mp-5854) <0 1 0> <1 -1 0> 0.066 163.1
TbScO3 (mp-31119) <1 0 1> <1 0 -1> 0.067 111.3
MgF2 (mp-1249) <1 0 1> <1 -1 0> 0.068 186.4
Bi2Te3 (mp-34202) <1 0 1> <1 0 1> 0.069 140.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.070 118.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 92 91 -2 2 -0
92 222 59 -3 1 -0
91 59 112 -2 1 -0
-2 -3 -2 4 -0 0
2 1 1 -0 7 -0
-0 -0 -0 0 -0 11
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.3 -6.7 -0.2 -1.4 0.1
-2.3 5.8 -1.2 2.4 0 0
-6.7 -1.2 15.1 2.5 -0.3 0
-0.2 2.4 2.5 245.9 0.4 -2.7
-1.4 0 -0.3 0.4 140.3 2.1
0.1 0 0 -2.7 2.1 90.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
7.33
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Ag O
Final Energy/Atom
-4.3480 eV
Corrected Energy
-18.7966 eV
-18.7966 eV = -17.3920 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)