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Ca2CeO11

Alexandria ALEX

Alex-ID: agm012000659 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2CeO11
Alex-ID
agm012000659
Elements
3
Sites
28
Space group
P1 (#1)
Crystal system
triclinic
Volume
416.30
ų
Cell a
7.6937
Å
Cell b
7.4612
Å
Cell c
8.1527
Å
α angle
70.69
°
β angle
72.21
°
γ angle
76.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeO11
Ca
4.00 · 14.3%
Ce
2.00 · 7.1%
O
22.00 · 78.6%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-1.9484
eV/atom
Corrected total energy
-183.5114
eV
Raw total energy
-168.0611
eV

Electronic Structure

Indirect band gap
0.3504
eV
Direct band gap
0.3720
eV
DOS at Fermi level
1.6507
Total magnetisation
8.0101
μB

Additional Information

Prototype ID

AB2C11_234_spg1

Decomposition

CaO8 CeO2 CaO

Computed at

2024-11-10 21:38:22.965342

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: agm012000659).

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 agm012000659
data_agm012000659
_cell_length_a     7.69368
_cell_length_b     7.46121
_cell_length_c     8.15273
_cell_angle_alpha  70.69067
_cell_angle_beta   72.21077
_cell_angle_gamma  76.79166
_cell_volume       416.30382
_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 0.22043 0.76511 0.70592 1.00000
  Ca2 Ca 0.82041 0.35638 0.27964 1.00000
  Ca3 Ca 0.71415 0.29059 0.84840 1.00000
  Ca4 Ca 0.31875 0.52957 0.18445 1.00000
  Ce1 Ce 0.65526 0.83673 0.83525 1.00000
  Ce2 Ce 0.24059 0.08074 0.05872 1.00000
  O1 O 0.72761 0.61343 0.61668 1.00000
  O2 O 0.71630 0.61842 0.46076 1.00000
  O3 O 0.62618 0.60972 0.13112 1.00000
  O4 O 0.63200 0.50715 0.00361 1.00000
  O5 O 0.26390 0.40181 0.80641 1.00000
  O6 O 0.41517 0.47441 0.79212 1.00000
  O7 O 0.05420 0.40469 0.46611 1.00000
  O8 O 0.02360 0.36220 0.63646 1.00000
  O9 O 0.44719 0.10767 0.42987 1.00000
  O10 O 0.85182 0.94730 0.14992 1.00000
  O11 O 0.89027 0.14510 0.06907 1.00000
  O12 O 0.98779 0.83757 0.21519 1.00000
  O13 O 0.41735 0.01596 0.61034 1.00000
  O14 O 0.49116 0.28745 0.38394 1.00000
  O15 O 0.24019 0.88796 0.38068 1.00000
  O16 O 0.80493 0.03493 0.50698 1.00000
  O17 O 0.14139 0.31215 0.16391 1.00000
  O18 O 0.53387 0.06381 0.97643 1.00000
  O19 O 0.91844 0.81610 0.82379 1.00000
  O20 O 0.32326 0.82672 0.95246 1.00000
  O21 O 0.26509 0.69522 0.41971 1.00000
  O22 O 0.75868 0.17109 0.59208 1.00000
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