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Ce3Al3Cu2Ru

Alexandria ALEX

Alex-ID: agm033754286 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3Al3Cu2Ru
Alex-ID
agm033754286
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
175.94
ų
Cell a
6.8231
Å
Cell b
6.8231
Å
Cell c
4.3639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Al3Cu2Ru
Ce
3.00 · 33.3%
Al
3.00 · 33.3%
Cu
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4183
eV/atom
Corrected total energy
-50.3984
eV
Raw total energy
-50.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4128
Total magnetisation
-0.0068
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Ce3Al3Cu2Ru

Computed at

2024-12-20 19:30:09

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: agm033754286).

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 agm033754286
data_agm033754286
_cell_length_a     6.82310
_cell_length_b     6.82310
_cell_length_c     4.36389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.94136
_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 0.58132 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.58132 0.50000 1.00000
  Ce3 Ce 0.41868 0.41868 0.50000 1.00000
  Al1 Al 0.76772 0.76772 0.00000 1.00000
  Al2 Al 0.00000 0.23228 0.00000 1.00000
  Al3 Al 0.23228 0.00000 0.00000 1.00000
  Cu1 Cu 0.66667 0.33333 0.00000 1.00000
  Cu2 Cu 0.33333 0.66667 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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