material

Cs2O

ID:

mp-7988

DOI:

10.17188/1272586


Tags: Dicesium 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
-1.224 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
4.05 g/cm3

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

Decomposes To
Stable
Band Gap
0.586 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 298.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 298.8
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.1
Cu (mp-30) <1 1 1> <0 0 1> 0.001 204.5
GaN (mp-804) <0 0 1> <0 0 1> 0.002 62.9
C (mp-48) <1 0 1> <0 0 1> 0.002 298.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.002 204.5
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.003 163.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.003 162.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.004 285.8
C (mp-48) <0 0 1> <0 0 1> 0.005 15.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.006 204.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.006 204.5
GaN (mp-804) <1 0 1> <0 0 1> 0.007 267.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.008 141.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.009 251.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.010 62.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.015 125.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.016 220.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.018 330.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.022 314.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.022 281.9
AlN (mp-661) <1 1 0> <0 0 1> 0.025 188.7
Mg (mp-153) <1 0 1> <0 0 1> 0.026 267.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.027 204.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.028 157.3
Si (mp-149) <1 1 1> <0 0 1> 0.029 204.5
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.032 314.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.033 162.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.034 204.5
CdS (mp-672) <1 1 0> <0 0 1> 0.034 251.6
InP (mp-20351) <1 0 0> <0 0 1> 0.035 251.6
InP (mp-20351) <1 1 0> <0 0 1> 0.035 251.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.038 330.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.040 157.3
Ni (mp-23) <1 1 1> <0 0 1> 0.043 62.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.043 330.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.045 298.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.045 173.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.046 204.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.049 251.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.050 94.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.054 298.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.056 298.8
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.057 298.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.057 62.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.058 62.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.058 204.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.058 267.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.064 298.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 7 2 -0 -0 0
7 20 2 0 -0 -0
2 2 3 -0 -0 -0
-0 0 -0 0 0 -0
-0 -0 -0 0 0 -0
0 -0 -0 -0 -0 6
Compliance Tensor Sij (10-12Pa-1)
62.8 -20.9 -25.9 83.1 0 0
-20.9 62.8 -25.9 -83.1 0 0
-25.9 -25.9 323.3 0 0 0
83.1 -83.1 0 2610.7 0 0
0 0 0 0 2610.7 166.3
0 0 0 0 166.3 167.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
17.74
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Cs_sv
Final Energy/Atom
-3.2052 eV
Corrected Energy
-10.3178 eV
-10.3178 eV = -9.6155 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27919

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)