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BaCo2AgCl8

Alexandria ALEX

Alex-ID: agm004883554 · Space group: P-3m1 (#164)

Basic Information

Formula
BaCo2AgCl8
Alex-ID
agm004883554
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
385.64
ų
Cell a
7.1744
Å
Cell b
7.1744
Å
Cell c
8.6513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo2AgCl8
Ba
1.00 · 8.3%
Co
2.00 · 16.7%
Ag
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.3774
eV/atom
Corrected total energy
-45.5817
eV
Raw total energy
-45.5817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5491
Total magnetisation
7.0023
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

CoCl2 CoCl3 BaCl2 AgCl

Computed at

2022-12-19 16:48:38.201467

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: agm004883554).

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 agm004883554
data_agm004883554
_cell_length_a     7.17439
_cell_length_b     7.17439
_cell_length_c     8.65129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.63888
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.70539 1.00000
  Co2 Co 0.66667 0.33333 0.29461 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16312 0.32623 0.78524 1.00000
  Cl2 Cl 0.16312 0.83688 0.78524 1.00000
  Cl3 Cl 0.67377 0.83688 0.78524 1.00000
  Cl4 Cl 0.32623 0.16312 0.21476 1.00000
  Cl5 Cl 0.66667 0.33333 0.54687 1.00000
  Cl6 Cl 0.33333 0.66667 0.45313 1.00000
  Cl7 Cl 0.83688 0.67377 0.21476 1.00000
  Cl8 Cl 0.83688 0.16312 0.21476 1.00000
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