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CeCdAu

Alexandria ALEX

Alex-ID: agm070567477 · Space group: Immm (#71)

Basic Information

Formula
CeCdAu
Alex-ID
agm070567477
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.91
ų
Cell a
5.9450
Å
Cell b
5.9450
Å
Cell c
6.4812
Å
α angle
57.14
°
β angle
122.86
°
γ angle
130.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCdAu
Ce
2.00 · 33.3%
Cd
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.4931
eV/atom
Corrected total energy
-23.2281
eV
Raw total energy
-23.2281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.5167
Total magnetisation
1.5547
μB

Additional Information

Prototype ID

ABC_501_spg2

Decomposition

CeCdAu

Computed at

2025-04-15 16:55:58

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: agm070567477).

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 agm070567477
data_agm070567477
_cell_length_a     5.94496
_cell_length_b     5.94496
_cell_length_c     6.48121
_cell_angle_alpha  57.13845
_cell_angle_beta   122.86155
_cell_angle_gamma  130.92760
_cell_volume       138.90806
_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 0.50150 0.49850 0.27515 1.00000
  Ce2 Ce 0.49850 0.50150 0.72485 1.00000
  Cd1 Cd 0.83631 0.16369 0.83849 1.00000
  Cd2 Cd 0.16369 0.83631 0.16151 1.00000
  Au1 Au 0.17061 0.82939 0.67108 1.00000
  Au2 Au 0.82939 0.17061 0.32892 1.00000
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