material

Cs2CuO2

ID:

mp-540999

DOI:

10.17188/1264903

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Dicesium cuprate

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
-0.262 eV

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

Energy Above Hull / Atom
1.015 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
4.89 g/cm3

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

Decomposes To
CsCuO + CsCuO2 + Cs2O
Band Gap
0.015 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 152.7
C (mp-48) <1 0 0> <0 0 1> 116.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 139.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 232.5
Al (mp-134) <1 1 1> <0 0 1> 139.5
InSb (mp-20012) <1 1 1> <0 0 1> 232.5
CdTe (mp-406) <1 1 1> <0 0 1> 232.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 152.7
CdS (mp-672) <1 1 1> <0 0 1> 209.2
GaSe (mp-1943) <1 0 0> <1 0 0> 203.6
Al2O3 (mp-1143) <1 0 0> <0 0 1> 186.0
WS2 (mp-224) <0 0 1> <0 0 1> 186.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 186.0
BN (mp-984) <1 1 0> <1 1 1> 302.6
Mg (mp-153) <0 0 1> <0 0 1> 186.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 209.2
ZnO (mp-2133) <1 0 1> <1 0 1> 335.8
SiC (mp-11714) <1 0 1> <0 0 1> 162.7
TiO2 (mp-390) <0 0 1> <0 0 1> 116.2
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 223.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 209.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 279.8
GaN (mp-804) <0 0 1> <0 0 1> 186.0
CdWO4 (mp-19387) <1 0 1> <1 0 1> 223.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 279.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> 254.6
LiF (mp-1138) <1 1 0> <1 0 1> 279.8
SiC (mp-7631) <0 0 1> <0 0 1> 209.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 72.0
Au (mp-81) <1 1 0> <0 0 1> 348.7
SiC (mp-11714) <0 0 1> <0 0 1> 209.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 227.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 209.2
Ge (mp-32) <1 1 0> <1 0 1> 279.8
C (mp-66) <1 0 0> <0 0 1> 116.2
Ge (mp-32) <1 0 0> <0 0 1> 302.2
Ni (mp-23) <1 1 0> <1 0 0> 50.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 348.7
Cu (mp-30) <1 0 0> <0 0 1> 116.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 209.2
TbScO3 (mp-31119) <1 0 0> <1 0 1> 279.8
AlN (mp-661) <0 0 1> <0 0 1> 209.2
Al (mp-134) <1 0 0> <0 0 1> 209.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 209.2
Te2W (mp-22693) <0 0 1> <1 0 0> 203.6
TeO2 (mp-2125) <1 0 0> <1 0 1> 279.8
GaAs (mp-2534) <1 1 0> <1 0 1> 279.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 162.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 279.0
Ag (mp-124) <1 1 0> <0 0 1> 348.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 50 -0 0 0 0
50 3 -0 0 0 0
-0 -0 121 -0 0 0
0 0 -0 -9 0 0
0 0 0 0 -9 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
-1.1 20.1 0 0 0 0
20.1 -1.1 0 0 0 0
0 0 8.2 0 0 0
0 0 0 -111.2 0 0
0 0 0 0 -111.2 0
0 0 0 0 0 24.2
Shear Modulus GV
10 GPa
Bulk Modulus KV
25 GPa
Shear Modulus GR
-23 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
-7 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
-6.96
Poisson's Ratio
0.66

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Cs_sv O
Final Energy/Atom
-3.1170 eV
Corrected Energy
-16.9894 eV
-16.9894 eV = -15.5849 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 39535

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)