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Ce(AgCl3)2

Alexandria ALEX

Alex-ID: agm017756138 · Space group: Pnnm (#58)

Basic Information

Formula
Ce(AgCl3)2
Alex-ID
agm017756138
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
504.28
ų
Cell a
6.7651
Å
Cell b
6.4071
Å
Cell c
13.4691
Å
α angle
90.00
°
β angle
120.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(AgCl3)2
Ce
2.00 · 11.1%
Ag
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.6782
eV/atom
Corrected total energy
-68.5267
eV
Raw total energy
-68.5267
eV

Electronic Structure

Indirect band gap
0.5796
eV
Direct band gap
0.5833
eV
DOS at Fermi level
-1.6782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_644_spg14

Decomposition

Ce(AgCl3)2

Computed at

2025-02-02 01:06:19

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: agm017756138).

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 agm017756138
data_agm017756138
_cell_length_a     6.76513
_cell_length_b     6.40708
_cell_length_c     13.46912
_cell_angle_alpha  90.00000
_cell_angle_beta   120.25711
_cell_angle_gamma  90.00000
_cell_volume       504.28386
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.17474 0.49873 0.17601 1.00000
  Ag2 Ag 0.82526 0.99873 0.32399 1.00000
  Ag3 Ag 0.17474 0.00127 0.67601 1.00000
  Ag4 Ag 0.82526 0.50127 0.82399 1.00000
  Cl1 Cl 0.82037 0.24330 0.66089 1.00000
  Cl2 Cl 0.49587 0.23748 0.33668 1.00000
  Cl3 Cl 0.17325 0.26766 0.99902 1.00000
  Cl4 Cl 0.82675 0.76766 0.50098 1.00000
  Cl5 Cl 0.50413 0.73748 0.16332 1.00000
  Cl6 Cl 0.17963 0.74330 0.83911 1.00000
  Cl7 Cl 0.17963 0.75670 0.33911 1.00000
  Cl8 Cl 0.50413 0.76252 0.66332 1.00000
  Cl9 Cl 0.82675 0.73234 0.00098 1.00000
  Cl10 Cl 0.17325 0.23234 0.49902 1.00000
  Cl11 Cl 0.49587 0.26252 0.83668 1.00000
  Cl12 Cl 0.82037 0.25670 0.16089 1.00000
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