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Ce(CdAu)2

Alexandria ALEX

Alex-ID: agm003386594 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce(CdAu)2
Alex-ID
agm003386594
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.98
ų
Cell a
3.4456
Å
Cell b
4.9724
Å
Cell c
13.2525
Å
α angle
91.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CdAu)2
Ce
2.00 · 20.0%
Cd
4.00 · 40.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.3496
eV/atom
Corrected total energy
-32.1673
eV
Raw total energy
-32.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.3564
Total magnetisation
2.5357
μB

Additional Information

Prototype ID

AB2C2_1384_spg11

Decomposition

CeCdAu2 CeCd11 Ce4Cd3Au10

Computed at

2022-02-09 23:54:24.834367

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: agm003386594).

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 agm003386594
data_agm003386594
_cell_length_a     3.44558
_cell_length_b     4.97235
_cell_length_c     13.25248
_cell_angle_alpha  91.41644
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.98033
_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 0.25000 0.73467 0.25288 1.00000
  Ce2 Ce 0.75000 0.26533 0.74712 1.00000
  Cd1 Cd 0.25000 0.77649 0.86624 1.00000
  Cd2 Cd 0.75000 0.22351 0.13376 1.00000
  Cd3 Cd 0.25000 0.25124 0.52428 1.00000
  Cd4 Cd 0.75000 0.74876 0.47572 1.00000
  Au1 Au 0.25000 0.75868 0.65373 1.00000
  Au2 Au 0.75000 0.24132 0.34627 1.00000
  Au3 Au 0.25000 0.27831 0.95407 1.00000
  Au4 Au 0.75000 0.72169 0.04593 1.00000
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