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CeSc(AlRu2)2

Alexandria ALEX

Alex-ID: agm033101044 · Space group: R-3m (#166)

Basic Information

Formula
CeSc(AlRu2)2
Alex-ID
agm033101044
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.13
ų
Cell a
7.7688
Å
Cell b
7.7688
Å
Cell c
7.7688
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc(AlRu2)2
Ce
1.00 · 12.5%
Sc
1.00 · 12.5%
Al
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.5719
eV/atom
Corrected total energy
-61.4349
eV
Raw total energy
-61.4349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

CeSc3Ru4 Ce2AlRu3 ScAl7Ru8

Computed at

2025-07-01 15:41:15

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: agm033101044).

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 agm033101044
data_agm033101044
_cell_length_a     7.76883
_cell_length_b     7.76883
_cell_length_c     7.76883
_cell_angle_alpha  33.48693
_cell_angle_beta   33.48693
_cell_angle_gamma  33.48693
_cell_volume       127.12762
_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 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25658 0.25658 0.25658 1.00000
  Al2 Al 0.74342 0.74342 0.74342 1.00000
  Ru1 Ru 0.62354 0.62354 0.62354 1.00000
  Ru2 Ru 0.12430 0.12430 0.12430 1.00000
  Ru3 Ru 0.87570 0.87570 0.87570 1.00000
  Ru4 Ru 0.37646 0.37646 0.37646 1.00000
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