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Ce2Al7Cu

Alexandria ALEX

Alex-ID: agm048437677 · Space group: P4mm (#99)

Basic Information

Formula
Ce2Al7Cu
Alex-ID
agm048437677
Elements
3
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
196.77
ų
Cell a
4.2420
Å
Cell b
4.2420
Å
Cell c
10.9350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al7Cu
Ce
2.00 · 20.0%
Al
7.00 · 70.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.3536
eV/atom
Corrected total energy
-45.7829
eV
Raw total energy
-45.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3324
Total magnetisation
1.8126
μB

Additional Information

Prototype ID

AB2C7_1887_spg99

Decomposition

CeAl3Cu Ce(Al2Cu)4 CeAl3

Computed at

2025-02-06 20:37:53

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: agm048437677).

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 agm048437677
data_agm048437677
_cell_length_a     4.24196
_cell_length_b     4.24196
_cell_length_c     10.93504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.76755
_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 0.99854 1.00000
  Ce2 Ce 0.00000 0.00000 0.49619 1.00000
  Al1 Al 0.50000 0.00000 0.23687 1.00000
  Al2 Al 0.00000 0.50000 0.75522 1.00000
  Al3 Al 0.00000 0.50000 0.23687 1.00000
  Al4 Al 0.50000 0.00000 0.75522 1.00000
  Al5 Al 0.50000 0.50000 0.61233 1.00000
  Al6 Al 0.50000 0.50000 0.38255 1.00000
  Al7 Al 0.00000 0.00000 0.90449 1.00000
  Cu1 Cu 0.00000 0.00000 0.12148 1.00000
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