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Ce3Cd8Ag3

Alexandria ALEX

Alex-ID: agm005688872 · Space group: Immm (#71)

Basic Information

Formula
Ce3Cd8Ag3
Alex-ID
agm005688872
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
334.25
ų
Cell a
4.9601
Å
Cell b
8.7793
Å
Cell c
8.7793
Å
α angle
68.48
°
β angle
73.59
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd8Ag3
Ce
3.00 · 21.4%
Cd
8.00 · 57.1%
Ag
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-35.9064
eV
Raw total energy
-35.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
25.6186
Total magnetisation
3.7270
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ce(CdAg2)2 CeCd3 CeCd2

Computed at

2023-06-29 10:07:09.623532

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: agm005688872).

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 agm005688872
data_agm005688872
_cell_length_a     4.96005
_cell_length_b     8.77929
_cell_length_c     8.77929
_cell_angle_alpha  68.48221
_cell_angle_beta   73.59137
_cell_angle_gamma  73.59137
_cell_volume       334.24640
_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 0.50000 1.00000
  Ce2 Ce 0.78667 0.21333 0.21333 1.00000
  Ce3 Ce 0.21333 0.78667 0.78667 1.00000
  Cd1 Cd 0.63769 0.07197 0.65265 1.00000
  Cd2 Cd 0.36231 0.92803 0.34735 1.00000
  Cd3 Cd 0.63769 0.65265 0.07197 1.00000
  Cd4 Cd 0.36231 0.34735 0.92803 1.00000
  Cd5 Cd 0.85223 0.78947 0.50607 1.00000
  Cd6 Cd 0.14777 0.21053 0.49393 1.00000
  Cd7 Cd 0.85223 0.50607 0.78947 1.00000
  Cd8 Cd 0.14777 0.49393 0.21053 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 1.00000 0.84667 0.15333 1.00000
  Ag3 Ag 0.00000 0.15333 0.84667 1.00000
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