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Ce3Cd9Ag2

Alexandria ALEX

Alex-ID: agm005601445 · Space group: Immm (#71)

Basic Information

Formula
Ce3Cd9Ag2
Alex-ID
agm005601445
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
337.59
ų
Cell a
4.9338
Å
Cell b
8.8335
Å
Cell c
8.8335
Å
α angle
68.72
°
β angle
73.78
°
γ angle
73.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd9Ag2
Ce
3.00 · 21.4%
Cd
9.00 · 64.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.1647
eV/atom
Corrected total energy
-34.1220
eV
Raw total energy
-34.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.7389
Total magnetisation
3.6473
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Ce(Cd5Ag)2 Ce(CdAg2)2 CeCd3

Computed at

2023-06-13 22:03:52.793092

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: agm005601445).

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 agm005601445
data_agm005601445
_cell_length_a     4.93383
_cell_length_b     8.83349
_cell_length_c     8.83349
_cell_angle_alpha  68.72247
_cell_angle_beta   73.78344
_cell_angle_gamma  73.78344
_cell_volume       337.59381
_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 0.71028 0.28972 0.28972 1.00000
  Ce3 Ce 0.28972 0.71028 0.71028 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.64789 0.99187 0.71236 1.00000
  Cd3 Cd 0.35211 0.00813 0.28764 1.00000
  Cd4 Cd 0.64789 0.71236 0.99187 1.00000
  Cd5 Cd 0.35211 0.28764 0.00813 1.00000
  Cd6 Cd 0.85934 0.85565 0.42568 1.00000
  Cd7 Cd 0.14066 0.14435 0.57432 1.00000
  Cd8 Cd 0.85934 0.42568 0.85565 1.00000
  Cd9 Cd 0.14066 0.57432 0.14435 1.00000
  Ag1 Ag 0.50000 0.34234 0.65766 1.00000
  Ag2 Ag 0.50000 0.65766 0.34234 1.00000
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