material

BaCeO3
ID:

mp-5663
DOI:

10.17188/1272884

Tags: Barium cerium(IV) oxide Barium cerate(IV)

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
NM
Formation Energy / Atom
-3.559 eV

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

Energy Above Hull / Atom
0.040 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
6.03 g/cm3

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

Decomposes To
BaCeO3
Band Gap
2.489 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

Electronic Structure

Topological data for ICSD ID 29109 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 312.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 254.8
AlN (mp-661) <0 0 1> <1 0 0> 100.1
AlN (mp-661) <1 0 1> <1 0 0> 140.1
AlN (mp-661) <1 1 0> <1 0 0> 300.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 84.9
GaAs (mp-2534) <1 0 0> <1 0 0> 160.1
GaN (mp-804) <0 0 1> <1 0 0> 140.1
GaN (mp-804) <1 0 1> <1 1 1> 138.7
GaN (mp-804) <1 1 0> <1 1 1> 173.4
GaN (mp-804) <1 1 1> <1 0 0> 160.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 113.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 254.8
DyScO3 (mp-31120) <0 1 0> <1 1 1> 173.4
InAs (mp-20305) <1 0 0> <1 0 0> 40.0
InAs (mp-20305) <1 1 0> <1 1 0> 56.6
InAs (mp-20305) <1 1 1> <1 0 0> 200.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 104.0
AlN (mp-661) <1 0 0> <1 0 0> 220.2
CeO2 (mp-20194) <1 0 0> <1 1 1> 242.7
GaAs (mp-2534) <1 1 1> <1 1 1> 242.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 40.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 56.6
GaN (mp-804) <1 0 0> <1 0 0> 100.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 300.3
SiO2 (mp-6930) <1 1 0> <1 0 0> 240.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 160.1
KCl (mp-23193) <1 0 0> <1 0 0> 40.0
KCl (mp-23193) <1 1 0> <1 1 0> 56.6
DyScO3 (mp-31120) <1 0 0> <1 0 0> 320.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 254.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 160.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 242.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 80.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 254.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 242.7
CdS (mp-672) <0 0 1> <1 1 1> 104.0
CdS (mp-672) <1 0 0> <1 0 0> 260.2
CdS (mp-672) <1 1 0> <1 1 0> 311.4
LiF (mp-1138) <1 0 0> <1 0 0> 80.1
LiF (mp-1138) <1 1 0> <1 1 0> 254.8
Al (mp-134) <1 0 0> <1 0 0> 80.1
Al (mp-134) <1 1 0> <1 1 0> 254.8
Al (mp-134) <1 1 1> <1 1 1> 242.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 340.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 160.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 141.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 260.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 138.7
Te2W (mp-22693) <0 0 1> <1 1 0> 113.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
199 68 68 0 0 0
68 199 68 0 0 0
68 68 199 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.5 -1.5 0 0 0
-1.5 6.1 -1.5 0 0 0
-1.5 -1.5 6.1 0 0 0
0 0 0 21.9 0 0
0 0 0 0 21.9 0
0 0 0 0 0 21.9
Shear Modulus GV
54 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaLiH3 (mp-23818) 0.0000 0.000 3
Ca3BiAs (mp-1013545) 0.0000 0.088 3
CsMgF3 (mp-8401) 0.0000 0.058 3
KCdF3 (mp-10175) 0.0000 0.026 3
KTaO3 (mp-3614) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Sr3Sb2 (mp-1013583) 0.0000 0.378 2
Ba3Bi2 (mp-1013736) 0.0000 0.386 2
Ca3P2 (mp-1013547) 0.0000 0.146 2
Sr3As2 (mp-1013559) 0.0000 0.371 2
Ba3As2 (mp-1013560) 0.0000 0.414 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/0167-2738(94)90239-9
Electrostatic spray pyrolysis (ESP), or electrospraying, a rather novel technique to generate aerosols, has been used for thin film deposition of oxidic ceramic materials. Yttrium stabilized zirconia [...]
10.1016/j.cej.2015.01.053
Barium cerate (BaCeO3) was synthesized using conventional precipitation and ultrasonic-assisted precipitation. The effect of precipitation parameters (precipitation precursor, precipitation agent, age [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition BaCeO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Ce O
Final Energy/Atom
-7.6773 eV
Corrected Energy
-40.4932 eV
-40.4932 eV = -38.3863 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 79628
  • 29109
Submitted by
User remarks:
  • Barium cerate(IV)

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)