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Cs4Ba12Co

Alexandria ALEX

Alex-ID: agm099561306 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs4Ba12Co
Alex-ID
agm099561306
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
1,143.35
ų
Cell a
13.2813
Å
Cell b
13.2813
Å
Cell c
6.4819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Ba12Co
Cs
4.00 · 23.5%
Ba
12.00 · 70.6%
Co
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
0.1806
eV/atom
Corrected total energy
-30.5526
eV
Raw total energy
-30.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3357
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB4C12_703_spg1

Decomposition

Cs Ba Co

Computed at

2025-04-14 16:21:50

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: agm099561306).

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 agm099561306
data_agm099561306
_cell_length_a     13.28130
_cell_length_b     13.28130
_cell_length_c     6.48185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1143.35236
_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
  Cs1 Cs 0.75036 0.75036 0.00000 1.00000
  Cs2 Cs 0.24964 0.75036 0.00000 1.00000
  Cs3 Cs 0.75036 0.24964 0.00000 1.00000
  Cs4 Cs 0.24964 0.24964 0.00000 1.00000
  Ba1 Ba 0.00000 0.77152 0.50000 1.00000
  Ba2 Ba 0.50000 0.75224 0.50000 1.00000
  Ba3 Ba 0.00000 0.22848 0.50000 1.00000
  Ba4 Ba 0.50000 0.24776 0.50000 1.00000
  Ba5 Ba 0.77152 0.00000 0.50000 1.00000
  Ba6 Ba 0.22848 0.00000 0.50000 1.00000
  Ba7 Ba 0.75224 0.50000 0.50000 1.00000
  Ba8 Ba 0.24776 0.50000 0.50000 1.00000
  Ba9 Ba 0.00000 0.00000 0.00000 1.00000
  Ba10 Ba 0.50000 0.00000 0.00000 1.00000
  Ba11 Ba 0.00000 0.50000 0.00000 1.00000
  Ba12 Ba 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
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