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CeAsO3

Alexandria ALEX

Alex-ID: agm005508091 · Space group: P2_1/m (#11)

Basic Information

Formula
CeAsO3
Alex-ID
agm005508091
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
140.43
ų
Cell a
5.3445
Å
Cell b
4.4075
Å
Cell c
6.1841
Å
α angle
74.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAsO3
Ce
2.00 · 20.0%
As
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-2.7315
eV/atom
Corrected total energy
-78.2311
eV
Raw total energy
-74.0174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
14.1487
Total magnetisation
2.0028
μB

Additional Information

Prototype ID

ABC3_15_spg11

Decomposition

As2O3 CeO2 As

Computed at

2023-03-20 11:47:47.337650

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508091).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005508091
data_agm005508091
_cell_length_a     5.34448
_cell_length_b     4.40751
_cell_length_c     6.18409
_cell_angle_alpha  74.58869
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.43360
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.25000 0.66344 0.70003 1.00000
  Ce2 Ce 0.75000 0.33656 0.29997 1.00000
  As1 As 0.25000 0.92150 0.13982 1.00000
  As2 As 0.75000 0.07850 0.86018 1.00000
  O1 O 0.25000 0.33711 0.11288 1.00000
  O2 O 0.75000 0.66289 0.88712 1.00000
  O3 O 0.49819 0.80494 0.34405 1.00000
  O4 O 0.99819 0.19506 0.65595 1.00000
  O5 O 0.50181 0.19506 0.65595 1.00000
  O6 O 0.00181 0.80494 0.34405 1.00000
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