material

CsAlO2

ID:

mp-14069

DOI:

10.17188/1189916


Tags: Cesium aluminium 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
-2.873 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
4.61 g/cm3

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

Decomposes To
Stable
Band Gap
4.274 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 269.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 269.4
GaN (mp-804) <0 0 1> <1 1 1> 0.002 116.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 134.7
Ni (mp-23) <1 1 0> <1 1 0> 0.015 190.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.042 67.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.046 269.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.047 95.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.049 116.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.051 67.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.058 95.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.060 116.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.062 269.4
Mg (mp-153) <1 1 1> <1 0 0> 0.064 269.4
C (mp-66) <1 1 0> <1 1 0> 0.086 285.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.090 269.4
Ge (mp-32) <1 0 0> <1 0 0> 0.104 67.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.105 285.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.115 285.7
Ge (mp-32) <1 1 0> <1 1 0> 0.117 95.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.128 134.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.147 269.4
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.169 285.7
Mg (mp-153) <1 0 0> <1 1 0> 0.170 285.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.173 285.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.173 285.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.179 67.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.202 95.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.212 134.7
AlN (mp-661) <1 0 1> <1 1 0> 0.233 285.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.236 67.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.238 202.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.247 190.5
GaN (mp-804) <1 1 1> <1 0 0> 0.257 269.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.266 95.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.279 190.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.311 134.7
CdS (mp-672) <1 0 0> <1 1 0> 0.354 285.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.356 67.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.367 202.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.382 95.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.410 134.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.442 285.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.483 269.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.495 190.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.496 190.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.499 269.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.521 95.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.541 134.7
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.571 190.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 77 77 0 0 0
77 125 77 0 0 0
77 77 125 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
15.1 -5.8 -5.8 0 0 0
-5.8 15.1 -5.8 0 0 0
-5.8 -5.8 15.1 0 0 0
0 0 0 13.2 0 0
0 0 0 0 13.2 0
0 0 0 0 0 13.2
Shear Modulus GV
55 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
1.77
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.23 0.00 0.00
0.00 3.23 0.00
0.00 0.00 3.23
Dielectric Tensor εij (total)
15.17 0.00 -0.00
0.00 15.17 -0.00
-0.00 -0.00 15.17
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.23
Polycrystalline dielectric constant εpoly
(total)
15.17
Refractive Index n
1.80
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Al Cs_sv
Final Energy/Atom
-6.1404 eV
Corrected Energy
-51.9326 eV
-51.9326 eV = -49.1235 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28372

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)