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Ce5AlAu4

Alexandria ALEX

Alex-ID: agm006118911 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce5AlAu4
Alex-ID
agm006118911
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.88
ų
Cell a
3.6387
Å
Cell b
3.6387
Å
Cell c
18.9482
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5AlAu4
Ce
5.00 · 50.0%
Al
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-51.6829
eV
Raw total energy
-51.6829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.1911
Total magnetisation
2.9270
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Ce2Al3Au Ce CeAu

Computed at

2023-10-10 20:49:02

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: agm006118911).

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 agm006118911
data_agm006118911
_cell_length_a     3.63875
_cell_length_b     3.63875
_cell_length_c     18.94818
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.88331
_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 0.50000 0.50000 0.09989 1.00000
  Ce2 Ce 0.50000 0.50000 0.29952 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.70048 1.00000
  Ce5 Ce 0.50000 0.50000 0.90011 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.19737 1.00000
  Au2 Au 0.00000 0.00000 0.40027 1.00000
  Au3 Au 0.00000 0.00000 0.59973 1.00000
  Au4 Au 0.00000 0.00000 0.80263 1.00000
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