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CeSc5Ru6

Alexandria ALEX

Alex-ID: agm040457499 · Space group: Immm (#71)

Basic Information

Formula
CeSc5Ru6
Alex-ID
agm040457499
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.09
ų
Cell a
7.9428
Å
Cell b
7.9428
Å
Cell c
7.9428
Å
α angle
146.40
°
β angle
131.72
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSc5Ru6
Ce
1.00 · 8.3%
Sc
5.00 · 41.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5679
eV/atom
Corrected total energy
-100.0616
eV
Raw total energy
-100.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CeSc5Ru6

Computed at

2024-11-01 05:24:53.249367

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: agm040457499).

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 agm040457499
data_agm040457499
_cell_length_a     7.94276
_cell_length_b     7.94276
_cell_length_c     7.94276
_cell_angle_alpha  146.39640
_cell_angle_beta   131.72086
_cell_angle_gamma  60.10655
_cell_volume       205.08975
_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 0.00000 1.00000
  Sc1 Sc 0.32496 0.82496 0.50000 1.00000
  Sc2 Sc 0.67504 0.17504 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Sc4 Sc 0.16521 0.16521 0.00000 1.00000
  Sc5 Sc 0.83479 0.83479 0.00000 1.00000
  Ru1 Ru 0.08791 0.33518 0.75273 1.00000
  Ru2 Ru 0.25501 0.00000 0.25501 1.00000
  Ru3 Ru 0.91209 0.66482 0.24727 1.00000
  Ru4 Ru 0.41755 0.66482 0.75273 1.00000
  Ru5 Ru 0.74499 0.00000 0.74499 1.00000
  Ru6 Ru 0.58245 0.33518 0.24727 1.00000
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