material

CeAlO3

ID:

mp-5323

DOI:

10.17188/1263432


Tags: Cerium trioxoaluminate Cerium(III) aluminium oxide

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
Unknown
Formation Energy / Atom
-3.605 eV

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

Energy Above Hull / Atom
0.016 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
6.59 g/cm3

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

Decomposes To
CeAlO3
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
Pm3m [221]
Hall
-P 4 2 3
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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 162.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 162.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.007 24.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.010 24.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 60.7
C (mp-66) <1 0 0> <1 0 0> 0.012 114.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.012 74.4
C (mp-66) <1 1 0> <1 1 0> 0.013 162.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.018 81.0
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.018 283.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.018 128.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.018 99.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.019 81.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.020 229.1
SiC (mp-11714) <1 1 0> <1 1 0> 0.021 162.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.023 128.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.023 128.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.025 182.2
Au (mp-81) <1 1 0> <1 1 0> 0.025 222.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.025 222.7
Ge (mp-32) <1 1 1> <1 1 1> 0.028 173.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.030 114.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.034 71.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.039 114.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.042 229.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.042 162.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.051 283.5
InP (mp-20351) <1 0 0> <1 0 0> 0.054 71.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.055 128.9
SiC (mp-7631) <1 0 0> <1 1 0> 0.058 141.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.059 182.2
BN (mp-984) <1 0 1> <1 1 1> 0.061 223.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.062 60.7
SiC (mp-7631) <1 1 1> <1 0 0> 0.063 243.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.064 100.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.073 214.8
C (mp-48) <0 0 1> <1 1 1> 0.077 99.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.085 173.6
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.090 303.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.090 162.0
Ag (mp-124) <1 1 0> <1 1 0> 0.091 222.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.094 162.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.100 14.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.109 71.6
Al (mp-134) <1 0 0> <1 0 0> 0.117 128.9
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.119 141.7
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.127 283.5
Al (mp-134) <1 1 0> <1 1 0> 0.128 182.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.132 162.0
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.134 315.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
268 152 152 0 -0 -0
152 268 152 -0 0 -0
152 152 268 -0 -0 0
0 -0 -0 140 0 0
-0 0 -0 0 140 0
-0 -0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.3 -2.3 0 0 0
-2.3 6.3 -2.3 0 0 0
-2.3 -2.3 6.3 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
107 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
98 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.99
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: O Al Ce
Final Energy/Atom
-8.0825 eV
Corrected Energy
-42.5195 eV
-42.5195 eV = -40.4126 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 245273
  • 245274
  • 245565

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)