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BaCe(AgCl4)2

Alexandria ALEX

Alex-ID: agm004883571 · Space group: P-1 (#2)

Basic Information

Formula
BaCe(AgCl4)2
Alex-ID
agm004883571
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.29
ų
Cell a
6.6130
Å
Cell b
6.6268
Å
Cell c
9.0576
Å
α angle
82.00
°
β angle
84.58
°
γ angle
88.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe(AgCl4)2
Ba
1.00 · 8.3%
Ce
1.00 · 8.3%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.9604
eV/atom
Corrected total energy
-47.1144
eV
Raw total energy
-47.1144
eV

Electronic Structure

Indirect band gap
0.2724
eV
Direct band gap
0.2757
eV
DOS at Fermi level
2.4688
Total magnetisation
0.0605
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

Ce(AgCl3)2 BaCl2

Computed at

2023-03-24 23:29:08.098877

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: agm004883571).

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 agm004883571
data_agm004883571
_cell_length_a     6.61303
_cell_length_b     6.62680
_cell_length_c     9.05756
_cell_angle_alpha  82.00118
_cell_angle_beta   84.58116
_cell_angle_gamma  88.68501
_cell_volume       391.29372
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.45688 0.44192 0.71598 1.00000
  Ag2 Ag 0.54312 0.55808 0.28402 1.00000
  Cl1 Cl 0.16537 0.77688 0.22727 1.00000
  Cl2 Cl 0.69128 0.74925 0.03783 1.00000
  Cl3 Cl 0.82823 0.21577 0.20563 1.00000
  Cl4 Cl 0.83463 0.22312 0.77273 1.00000
  Cl5 Cl 0.30872 0.25075 0.96217 1.00000
  Cl6 Cl 0.17177 0.78423 0.79437 1.00000
  Cl7 Cl 0.64241 0.71501 0.52606 1.00000
  Cl8 Cl 0.35759 0.28499 0.47394 1.00000
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