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HEAS Data Platform · Materials Science Database

CaCeAsO

Alexandria ALEX

Alex-ID: agm019408564 · Space group: P4/nmm (#129)

Basic Information

Formula
CaCeAsO
Alex-ID
agm019408564
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
170.96
ų
Cell a
4.3921
Å
Cell b
4.3921
Å
Cell c
8.8627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCeAsO
Ca
2.00 · 25.0%
Ce
2.00 · 25.0%
As
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-2.3054
eV/atom
Corrected total energy
-53.5309
eV
Raw total energy
-52.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.0197
Total magnetisation
1.8552
μB

Additional Information

Prototype ID

ABCD_84_spg129

Decomposition

CeAs CaO

Computed at

2025-01-19 01:53:47

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: agm019408564).

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 agm019408564
data_agm019408564
_cell_length_a     4.39208
_cell_length_b     4.39208
_cell_length_c     8.86267
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.96431
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.50000 0.83989 1.00000
  Ce2 Ce 0.50000 0.00000 0.16011 1.00000
  As1 As 0.50000 0.00000 0.80907 1.00000
  As2 As 0.00000 0.50000 0.19093 1.00000
  O1 O 0.50000 0.00000 0.41296 1.00000
  O2 O 0.00000 0.50000 0.58704 1.00000
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