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CeAl(CdAg2)2

Alexandria ALEX

Alex-ID: agm004794331 · Space group: R-3m (#166)

Basic Information

Formula
CeAl(CdAg2)2
Alex-ID
agm004794331
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.76
ų
Cell a
4.7153
Å
Cell b
4.7153
Å
Cell c
9.1775
Å
α angle
75.11
°
β angle
75.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl(CdAg2)2
Ce
1.00 · 12.5%
Al
1.00 · 12.5%
Cd
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-23.4086
eV
Raw total energy
-23.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
9.6855
Total magnetisation
0.9422
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ce(CdAg2)2 Ce3Al7Ag2 CdAg3 CdAg

Computed at

2022-07-12 08:16:59.249741

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: agm004794331).

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 agm004794331
data_agm004794331
_cell_length_a     4.71532
_cell_length_b     4.71532
_cell_length_c     9.17749
_cell_angle_alpha  75.11406
_cell_angle_beta   75.11406
_cell_angle_gamma  60.00000
_cell_volume       168.76218
_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
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.75053 0.75053 0.74840 1.00000
  Cd2 Cd 0.24947 0.24947 0.25160 1.00000
  Ag1 Ag 0.39735 0.39735 0.80794 1.00000
  Ag2 Ag 0.86537 0.86537 0.40388 1.00000
  Ag3 Ag 0.13463 0.13463 0.59612 1.00000
  Ag4 Ag 0.60265 0.60265 0.19206 1.00000
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