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Ce2(Cd3Ag2)3

Alexandria ALEX

Alex-ID: agm005654891 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ce2(Cd3Ag2)3
Alex-ID
agm005654891
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
416.69
ų
Cell a
5.8131
Å
Cell b
5.8131
Å
Cell c
14.2385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(Cd3Ag2)3
Ce
2.00 · 11.8%
Cd
9.00 · 52.9%
Ag
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-37.7349
eV
Raw total energy
-37.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.9266
Total magnetisation
2.5196
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Ce(Cd5Ag)2 Ce(CdAg2)2 CeCd3

Computed at

2023-06-18 15:40:45.884544

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: agm005654891).

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 agm005654891
data_agm005654891
_cell_length_a     5.81315
_cell_length_b     5.81315
_cell_length_c     14.23849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       416.69397
_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 0.65367 1.00000
  Ce2 Ce 0.00000 0.00000 0.34633 1.00000
  Cd1 Cd 0.50000 0.00000 0.83514 1.00000
  Cd2 Cd 0.00000 0.50000 0.83514 1.00000
  Cd3 Cd 0.50000 0.50000 0.83514 1.00000
  Cd4 Cd 0.50000 0.00000 0.16486 1.00000
  Cd5 Cd 0.00000 0.50000 0.16486 1.00000
  Cd6 Cd 0.50000 0.50000 0.16486 1.00000
  Cd7 Cd 0.50000 0.00000 0.50000 1.00000
  Cd8 Cd 0.00000 0.50000 0.50000 1.00000
  Cd9 Cd 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.00000 1.00000
  Ag2 Ag 0.66667 0.33333 0.00000 1.00000
  Ag3 Ag 0.33333 0.66667 0.66884 1.00000
  Ag4 Ag 0.66667 0.33333 0.66884 1.00000
  Ag5 Ag 0.66667 0.33333 0.33116 1.00000
  Ag6 Ag 0.33333 0.66667 0.33116 1.00000
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