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Ce(AgCl2)3

Alexandria ALEX

Alex-ID: agm005993406 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ce(AgCl2)3
Alex-ID
agm005993406
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
531.10
ų
Cell a
6.9633
Å
Cell b
7.0635
Å
Cell c
10.8003
Å
α angle
91.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(AgCl2)3
Ce
2.00 · 10.0%
Ag
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-1.4697
eV/atom
Corrected total energy
-73.4147
eV
Raw total energy
-73.4147
eV

Electronic Structure

Indirect band gap
0.0092
eV
Direct band gap
0.0190
eV
DOS at Fermi level
16.2925
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB3C6_172_spg14

Decomposition

Ce(AgCl3)2 Ag

Computed at

2023-09-13 23:16:23

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: agm005993406).

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 agm005993406
data_agm005993406
_cell_length_a     6.96334
_cell_length_b     7.06352
_cell_length_c     10.80034
_cell_angle_alpha  91.20729
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.10369
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.47522 0.98233 0.25866 1.00000
  Ag4 Ag 0.52478 0.01767 0.74134 1.00000
  Ag5 Ag 0.97522 0.51767 0.24134 1.00000
  Ag6 Ag 0.02478 0.48233 0.75866 1.00000
  Cl1 Cl 0.66747 0.16150 0.08877 1.00000
  Cl2 Cl 0.33253 0.83850 0.91123 1.00000
  Cl3 Cl 0.16747 0.33850 0.41123 1.00000
  Cl4 Cl 0.83253 0.66150 0.58877 1.00000
  Cl5 Cl 0.11532 0.87820 0.23563 1.00000
  Cl6 Cl 0.88468 0.12180 0.76437 1.00000
  Cl7 Cl 0.61532 0.62180 0.26437 1.00000
  Cl8 Cl 0.38468 0.37820 0.73563 1.00000
  Cl9 Cl 0.17474 0.34331 0.06107 1.00000
  Cl10 Cl 0.82526 0.65669 0.93893 1.00000
  Cl11 Cl 0.67474 0.15669 0.43893 1.00000
  Cl12 Cl 0.32526 0.84331 0.56107 1.00000
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