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Ba(Ag3Cl4)2

Alexandria ALEX

Alex-ID: agm006038798 · Space group: R-3 (#148)

Basic Information

Formula
Ba(Ag3Cl4)2
Alex-ID
agm006038798
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
389.74
ų
Cell a
7.3480
Å
Cell b
7.3480
Å
Cell c
7.3480
Å
α angle
95.99
°
β angle
95.99
°
γ angle
95.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ag3Cl4)2
Ba
1.00 · 6.7%
Ag
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.1615
eV/atom
Corrected total energy
-46.4836
eV
Raw total energy
-46.4836
eV

Electronic Structure

Indirect band gap
1.7117
eV
Direct band gap
1.7117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

AgCl BaCl2

Computed at

2023-08-31 02:22:50.312615

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: agm006038798).

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 agm006038798
data_agm006038798
_cell_length_a     7.34800
_cell_length_b     7.34800
_cell_length_c     7.34800
_cell_angle_alpha  95.99167
_cell_angle_beta   95.99168
_cell_angle_gamma  95.99169
_cell_volume       389.74442
_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 0.00000 1.00000
  Ag1 Ag 0.57798 0.37145 0.12468 1.00000
  Ag2 Ag 0.12468 0.57798 0.37145 1.00000
  Ag3 Ag 0.37145 0.12468 0.57798 1.00000
  Ag4 Ag 0.42202 0.62855 0.87532 1.00000
  Ag5 Ag 0.87532 0.42202 0.62855 1.00000
  Ag6 Ag 0.62855 0.87532 0.42202 1.00000
  Cl1 Cl 0.29353 0.29353 0.29353 1.00000
  Cl2 Cl 0.70647 0.70647 0.70647 1.00000
  Cl3 Cl 0.17592 0.33693 0.80452 1.00000
  Cl4 Cl 0.80452 0.17592 0.33693 1.00000
  Cl5 Cl 0.33693 0.80452 0.17592 1.00000
  Cl6 Cl 0.82408 0.66307 0.19548 1.00000
  Cl7 Cl 0.19548 0.82408 0.66307 1.00000
  Cl8 Cl 0.66307 0.19548 0.82408 1.00000
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