material

CsO2

ID:

mp-1441

DOI:

10.17188/1190661


Tags: Cesium peroxide (1/2) Cesium peroxide - phase II, HT Cesium oxide (1/2)

Material Details

Final Magnetic Moment
1.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.975 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 38247 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
Si (mp-149) <1 1 0> <1 0 0> 0.000 296.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.000 296.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.000 230.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.003 230.2
Cu (mp-30) <1 1 1> <0 0 1> 0.003 159.3
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.005 139.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.005 159.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.006 79.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.006 179.2
C (mp-48) <1 0 0> <1 0 0> 0.006 230.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.007 46.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.008 164.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 199.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 199.1
LaF3 (mp-905) <1 1 0> <1 1 0> 0.009 93.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.010 318.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.010 278.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.011 325.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.012 39.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.014 179.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.015 159.3
InP (mp-20351) <1 0 0> <0 0 1> 0.016 179.2
C (mp-48) <1 1 0> <1 0 1> 0.017 269.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.017 296.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.018 159.3
Ni (mp-23) <1 0 0> <0 0 1> 0.020 99.5
AlN (mp-661) <1 1 0> <1 0 0> 0.021 296.0
Mg (mp-153) <1 0 0> <0 0 1> 0.021 99.5
Mg (mp-153) <0 0 1> <0 0 1> 0.021 139.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.021 164.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.022 199.1
PbS (mp-21276) <1 1 1> <1 1 0> 0.023 186.0
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.024 153.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.026 131.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 199.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.027 197.3
C (mp-48) <1 1 1> <1 0 1> 0.028 269.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.029 119.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.029 199.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.030 238.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.030 296.0
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.031 192.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.033 296.0
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.033 325.6
Al (mp-134) <1 1 0> <1 1 1> 0.034 303.6
ZnO (mp-2133) <1 0 1> <1 1 0> 0.034 139.5
C (mp-48) <0 0 1> <1 0 0> 0.035 197.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.036 179.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.036 199.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.036 199.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 22 5 0 0 0
22 23 5 0 0 0
5 5 50 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
350 -327.2 -2.4 0 0 0
-327.2 350 -2.4 0 0 0
-2.4 -2.4 20.5 0 0 0
0 0 0 351.7 0 0
0 0 0 0 351.7 0
0 0 0 0 0 79.9
Shear Modulus GV
8 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
12.32
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaHN (mp-34932) 0.1347 0.000 3
BaSiC (mp-1009828) 0.5783 0.875 3
SrC2 (mp-2630) 0.0188 0.063 2
BaC2 (mp-1735) 0.0596 0.161 2
EuC2 (mp-1018177) 0.0593 0.019 2
YbC2 (mp-1100) 0.0571 0.063 2
RbO2 (mp-12105) 0.0463 0.000 2
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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv O
Final Energy/Atom
-4.4619 eV
Corrected Energy
-13.6776 eV
-13.6776 eV = -13.3856 eV (uncorrected energy) - 0.2920 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 627062
  • 627060
  • 38247
Submitted by
User remarks:
  • Cesium oxide (1/2)

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)