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Ce5Sb2RuC

Alexandria ALEX

Alex-ID: agm005173199 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce5Sb2RuC
Alex-ID
agm005173199
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
242.74
ų
Cell a
4.6841
Å
Cell b
4.6841
Å
Cell c
11.0637
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Sb2RuC
Ce
5.00 · 55.6%
Sb
2.00 · 22.2%
Ru
1.00 · 11.1%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1789
eV/atom
Formation energy
-0.4899
eV/atom
Corrected total energy
-60.8230
eV
Raw total energy
-60.8230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1255
Total magnetisation
3.5442
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Ce5Sb3C Ce3SbC CeRu

Computed at

2023-01-21 07:08:24.280428

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: agm005173199).

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 agm005173199
data_agm005173199
_cell_length_a     4.68407
_cell_length_b     4.68407
_cell_length_c     11.06366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.74229
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.77123 1.00000
  Ce4 Ce 0.00000 0.00000 0.22877 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.28925 1.00000
  Sb2 Sb 0.50000 0.50000 0.71075 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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