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Ca2CeO4

Alexandria ALEX

Alex-ID: agm003214218 · Space group: Pbam (#55)

Basic Information

Formula
Ca2CeO4
Alex-ID
agm003214218
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
207.48
ų
Cell a
3.5349
Å
Cell b
5.8495
Å
Cell c
10.0339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeO4
Ca
4.00 · 28.6%
Ce
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-3.5541
eV/atom
Corrected total energy
-109.2994
eV
Raw total energy
-103.6810
eV

Electronic Structure

Indirect band gap
2.1293
eV
Direct band gap
2.1756
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

CeO2 CaO

Computed at

2021-12-05 16:53:12.056876

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: agm003214218).

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 agm003214218
data_agm003214218
_cell_length_a     3.53494
_cell_length_b     5.84954
_cell_length_c     10.03394
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       207.47979
_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 0.05997 0.67781 1.00000
  Ca2 Ca 0.50000 0.44003 0.17781 1.00000
  Ca3 Ca 0.50000 0.55997 0.82219 1.00000
  Ca4 Ca 0.50000 0.94003 0.32219 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.15374 0.20209 1.00000
  O2 O 0.50000 0.24090 0.96119 1.00000
  O3 O 0.50000 0.25910 0.46119 1.00000
  O4 O 0.00000 0.34626 0.70209 1.00000
  O5 O 0.00000 0.65374 0.29791 1.00000
  O6 O 0.50000 0.74090 0.53881 1.00000
  O7 O 0.50000 0.75910 0.03881 1.00000
  O8 O 0.00000 0.84626 0.79791 1.00000
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