material

CsCuO2

ID:

mp-553310

DOI:

10.17188/1267612


Tags: Cesium dioxocuprate(III)

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
NM
Formation Energy / Atom
-1.359 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
4.20 g/cm3

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

Decomposes To
Stable
Band Gap
0.994 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

Electronic Structure

Topological data for ICSD ID 15097 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
CdS (mp-672) <1 0 0> <0 1 1> 0.014 143.7
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.015 118.6
TiO2 (mp-390) <1 1 1> <0 1 1> 0.015 215.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.015 196.4
WS2 (mp-224) <1 1 0> <0 1 0> 0.017 237.2
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.021 281.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.022 88.9
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.022 88.9
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.023 237.2
SiC (mp-11714) <1 1 0> <0 1 1> 0.025 215.6
Mg (mp-153) <1 0 1> <0 1 0> 0.028 266.8
Mg (mp-153) <0 0 1> <0 1 0> 0.031 88.9
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.040 71.9
C (mp-48) <0 0 1> <0 1 0> 0.042 237.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.045 196.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.046 237.2
Ni (mp-23) <1 0 0> <0 0 1> 0.050 261.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.054 295.1
TiO2 (mp-390) <1 1 0> <0 1 0> 0.055 207.5
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.057 215.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.059 327.4
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.060 207.5
C (mp-48) <1 0 0> <0 1 0> 0.061 266.8
ZnO (mp-2133) <1 1 0> <0 1 1> 0.062 215.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.062 207.5
Si (mp-149) <1 1 0> <0 1 0> 0.065 207.5
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.065 207.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.066 201.5
SiC (mp-8062) <1 0 0> <0 1 1> 0.067 287.5
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.067 327.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.068 327.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.068 327.4
C (mp-48) <1 0 1> <0 0 1> 0.070 196.4
Ni (mp-23) <1 1 0> <0 0 1> 0.071 261.9
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.071 88.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.072 266.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.073 88.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.075 88.9
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.075 295.1
Te2W (mp-22693) <0 1 1> <0 1 1> 0.075 287.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.079 196.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.080 220.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.080 327.4
TiO2 (mp-390) <1 0 0> <1 1 1> 0.081 295.1
AlN (mp-661) <1 1 1> <0 0 1> 0.085 261.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.087 148.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.088 327.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.091 196.4
GaN (mp-804) <0 0 1> <0 1 0> 0.092 88.9
SiC (mp-7631) <0 0 1> <0 1 0> 0.093 148.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 16 10 0 0 0
16 46 22 0 0 0
10 22 27 0 0 0
0 0 0 7 0 0
0 0 0 0 5 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
8 -2.1 -1.4 0 0 0
-2.1 37.4 -30.3 0 0 0
-1.4 -30.3 63.2 0 0 0
0 0 0 145.7 0 0
0 0 0 0 182.2 0
0 0 0 0 0 112.8
Shear Modulus GV
15 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
4.55
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.90 -0.00 -0.00
-0.00 3.23 -0.00
-0.00 -0.00 2.53
Dielectric Tensor εij (total)
11.43 -0.00 -0.00
-0.00 5.69 -0.00
-0.00 -0.00 5.66
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.89
Polycrystalline dielectric constant εpoly
(total)
7.59
Refractive Index n
1.97
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCuO2 (mp-7467) 0.1729 0.000 3
CsAuO2 (mp-997024) 0.3134 0.000 3
RbFeO2 (mp-770384) 0.2290 0.158 3
KCuO2 (mp-3982) 0.3287 0.000 3
CsAgO2 (mp-1096933) 0.2819 0.000 3
K3LiIrO4 (mp-561288) 0.6164 0.002 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Cu_pv O
Final Energy/Atom
-4.7305 eV
Corrected Energy
-40.6528 eV
-40.6528 eV = -37.8437 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15097
Submitted by
User remarks:
  • Cesium dioxocuprate(III)

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)