material

CsCuO

ID:

mp-541037

DOI:

10.17188/1264923


Tags: Cesium copper(I) oxide

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
Unknown
Formation Energy / Atom
-1.211 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
4.44 g/cm3

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

Decomposes To
Stable
Band Gap
1.123 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
Cmcm [63]
Hall
-C 2c 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]
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.001 261.0
BN (mp-984) <0 0 1> <0 1 0> 0.007 153.8
C (mp-48) <1 1 1> <0 1 0> 0.008 338.4
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.012 242.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.015 184.6
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.017 307.7
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.018 280.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.018 307.7
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.018 215.4
GaN (mp-804) <1 0 0> <0 1 0> 0.020 184.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.021 315.2
Al (mp-134) <1 0 0> <1 1 0> 0.021 242.3
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.021 276.9
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.021 307.7
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.024 242.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.026 189.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.027 261.0
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.027 302.9
Ag (mp-124) <1 1 1> <1 0 0> 0.027 208.8
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.028 181.8
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.028 189.1
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.029 245.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.030 315.2
CsI (mp-614603) <1 0 0> <1 0 1> 0.031 245.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.032 63.0
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.033 280.6
Te2W (mp-22693) <0 0 1> <1 0 1> 0.034 245.5
BN (mp-984) <1 0 0> <0 1 0> 0.035 153.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.038 189.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.038 261.0
Mg (mp-153) <1 0 0> <0 1 0> 0.039 184.6
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.040 245.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.040 181.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.040 156.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.041 261.0
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.042 245.5
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.042 245.5
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.042 307.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.043 63.0
Au (mp-81) <1 1 1> <1 0 0> 0.045 208.8
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.050 92.3
GaP (mp-2490) <1 0 0> <1 0 1> 0.053 245.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.053 189.1
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.056 262.3
C (mp-48) <0 0 1> <0 1 0> 0.057 184.6
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.057 307.7
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.057 30.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.057 153.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.058 307.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.060 246.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
37 18 13 0 0 0
18 28 9 0 0 0
13 9 38 0 0 0
0 0 0 3 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
42.4 -24.2 -8.9 0 0 0
-24.2 53.1 -4.4 0 0 0
-8.9 -4.4 30.6 0 0 0
0 0 0 302.9 0 0
0 0 0 0 185.3 0
0 0 0 0 0 191.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Cu_pv O
Final Energy/Atom
-4.2732 eV
Corrected Energy
-27.0436 eV
-27.0436 eV = -25.6390 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40161
  • 37079

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)