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Ru5C3

Alexandria ALEX

Alex-ID: agm005498715 · Space group: Cmmm (#65)

Basic Information

Formula
Ru5C3
Alex-ID
agm005498715
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.93
ų
Cell a
5.8242
Å
Cell b
5.8242
Å
Cell c
2.7839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru5C3
Ru
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
0.8945
eV/atom
Formation energy
0.8945
eV/atom
Corrected total energy
-66.8949
eV
Raw total energy
-66.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
8.9267
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A3B5_127_spg65

Decomposition

C Ru

Computed at

2023-03-18 16:01:55.711426

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: agm005498715).

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 agm005498715
data_agm005498715
_cell_length_a     5.82421
_cell_length_b     5.82421
_cell_length_c     2.78393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.23242
_cell_volume       91.92754
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.31635 0.31635 0.50000 1.00000
  Ru5 Ru 0.68365 0.68365 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.81286 0.18714 0.50000 1.00000
  C3 C 0.18714 0.81286 0.50000 1.00000
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