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Ce3(CdAg)4

Alexandria ALEX

Alex-ID: agm005694686 · Space group: Immm (#71)

Basic Information

Formula
Ce3(CdAg)4
Alex-ID
agm005694686
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.48
ų
Cell a
4.4279
Å
Cell b
8.0203
Å
Cell c
8.8636
Å
α angle
116.90
°
β angle
104.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(CdAg)4
Ce
3.00 · 27.3%
Cd
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.1381
eV/atom
Corrected total energy
-34.4200
eV
Raw total energy
-34.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
24.7116
Total magnetisation
3.2640
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Ce2Cd3Ag CeCdAg4 CeCdAg

Computed at

2023-06-29 19:59:58.221823

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: agm005694686).

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 agm005694686
data_agm005694686
_cell_length_a     4.42787
_cell_length_b     8.02029
_cell_length_c     8.86357
_cell_angle_alpha  116.89967
_cell_angle_beta   104.46444
_cell_angle_gamma  90.00000
_cell_volume       269.47677
_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 0.12225 0.12225 0.24450 1.00000
  Ce2 Ce 0.87775 0.87775 0.75550 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.32820 0.13389 0.65640 1.00000
  Cd2 Cd 0.67180 0.47749 0.34360 1.00000
  Cd3 Cd 0.67180 0.86611 0.34360 1.00000
  Cd4 Cd 0.32820 0.52251 0.65640 1.00000
  Ag1 Ag 0.22345 0.72345 0.44689 1.00000
  Ag2 Ag 0.77655 0.27655 0.55311 1.00000
  Ag3 Ag 0.50000 0.81839 0.00000 1.00000
  Ag4 Ag 0.50000 0.18161 1.00000 1.00000
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