Navigation

HEAS Data Platform · Materials Science Database

Ca2CeMg4BiO12

Alexandria ALEX

Alex-ID: agm011223213 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ca2CeMg4BiO12
Alex-ID
agm011223213
Elements
5
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
241.86
ų
Cell a
7.6328
Å
Cell b
5.4872
Å
Cell c
5.7753
Å
α angle
89.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeMg4BiO12
Ca
2.00 · 10.0%
Ce
1.00 · 5.0%
Mg
4.00 · 20.0%
Bi
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-2.6013
eV/atom
Corrected total energy
-131.7225
eV
Raw total energy
-123.2951
eV

Electronic Structure

Indirect band gap
0.0313
eV
Direct band gap
0.0811
eV
DOS at Fermi level
7.7397
Total magnetisation
3.0939
μB

Additional Information

Prototype ID

ABC2D4E12_22_spg38

Decomposition

Mg4Bi2O9 CaO8 Ca4Bi2O9 CeO2 MgO

Computed at

2024-06-24 11:35:13.245841

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: agm011223213).

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 agm011223213
data_agm011223213
_cell_length_a     7.63277
_cell_length_b     5.48717
_cell_length_c     5.77527
_cell_angle_alpha  89.30080
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.86342
_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 0.00149 0.06793 1.00000
  Ca2 Ca 0.00000 0.50778 0.43099 1.00000
  Ce1 Ce 0.00000 0.98291 0.94106 1.00000
  Mg1 Mg 0.25069 0.99368 0.49529 1.00000
  Mg2 Mg 0.74797 0.50192 0.00676 1.00000
  Mg3 Mg 0.74931 0.99368 0.49529 1.00000
  Mg4 Mg 0.25203 0.50192 0.00676 1.00000
  Bi1 Bi 0.50000 0.46136 0.56576 1.00000
  O1 O 0.50000 0.61843 0.90758 1.00000
  O2 O 0.50000 0.83499 0.45170 1.00000
  O3 O 0.00000 0.35995 0.05240 1.00000
  O4 O 0.00000 0.11409 0.57272 1.00000
  O5 O 0.17051 0.70574 0.71282 1.00000
  O6 O 0.80715 0.82625 0.18323 1.00000
  O7 O 0.68601 0.32327 0.32210 1.00000
  O8 O 0.32559 0.20864 0.78473 1.00000
  O9 O 0.31399 0.32327 0.32210 1.00000
  O10 O 0.67441 0.20864 0.78473 1.00000
  O11 O 0.82949 0.70574 0.71282 1.00000
  O12 O 0.19285 0.82625 0.18323 1.00000
Get direct link