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CeAl6Au

Alexandria ALEX

Alex-ID: agm002249337 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeAl6Au
Alex-ID
agm002249337
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
159.65
ų
Cell a
4.3968
Å
Cell b
4.3968
Å
Cell c
8.2585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl6Au
Au
1.00 · 12.5%
Al
6.00 · 75.0%
Ce
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-34.3167
eV
Raw total energy
-34.3167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6652
Total magnetisation
0.9321
μB

Additional Information

Prototype ID

ABC6_37_spg123

Decomposition

CeAl3 Al2Au Al

Computed at

2018-09-16 18:23:48

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: agm002249337).

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 agm002249337
data_agm002249337
_cell_length_a     4.39681
_cell_length_b     4.39681
_cell_length_c     8.25853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.65358
_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
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.67502 1.00000
  Al2 Al 0.00000 0.50000 0.67502 1.00000
  Al3 Al 0.50000 0.50000 0.14928 1.00000
  Al4 Al 0.50000 0.50000 0.85072 1.00000
  Al5 Al 0.00000 0.50000 0.32498 1.00000
  Al6 Al 0.50000 0.00000 0.32498 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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