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CeCu(AgCl4)2

Alexandria ALEX

Alex-ID: agm065320259 · Space group: P-1 (#2)

Basic Information

Formula
CeCu(AgCl4)2
Alex-ID
agm065320259
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.51
ų
Cell a
6.7501
Å
Cell b
7.6159
Å
Cell c
8.4204
Å
α angle
103.32
°
β angle
98.53
°
γ angle
116.61
°

Composition

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

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.4571
eV/atom
Corrected total energy
-43.3119
eV
Raw total energy
-43.3119
eV

Electronic Structure

Indirect band gap
0.2578
eV
Direct band gap
0.3645
eV
DOS at Fermi level
0.6586
Total magnetisation
0.9973
μB

Additional Information

Prototype ID

ABC2D8_1136_spg2

Decomposition

CuCl2 Ce(AgCl3)2

Computed at

2024-12-05 02:30:49

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: agm065320259).

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 agm065320259
data_agm065320259
_cell_length_a     6.75011
_cell_length_b     7.61585
_cell_length_c     8.42037
_cell_angle_alpha  103.32124
_cell_angle_beta   98.53134
_cell_angle_gamma  116.61205
_cell_volume       360.51414
_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 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.23515 0.63545 0.20678 1.00000
  Ag2 Ag 0.76485 0.36455 0.79322 1.00000
  Cl1 Cl 0.34890 0.29597 0.76437 1.00000
  Cl2 Cl 0.89369 0.24865 0.04117 1.00000
  Cl3 Cl 0.77227 0.84480 0.71897 1.00000
  Cl4 Cl 0.65110 0.70403 0.23563 1.00000
  Cl5 Cl 0.10631 0.75135 0.95883 1.00000
  Cl6 Cl 0.22773 0.15520 0.28103 1.00000
  Cl7 Cl 0.81016 0.23351 0.50069 1.00000
  Cl8 Cl 0.18984 0.76649 0.49931 1.00000
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