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Cs2RuC

Alexandria ALEX

Alex-ID: agm005488438 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cs2RuC
Alex-ID
agm005488438
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
316.61
ų
Cell a
9.2329
Å
Cell b
9.2329
Å
Cell c
9.2329
Å
α angle
92.54
°
β angle
92.54
°
γ angle
155.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RuC
Cs
4.00 · 50.0%
Ru
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9195
eV/atom
Formation energy
0.9025
eV/atom
Corrected total energy
-33.2048
eV
Raw total energy
-33.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
6.5255
Total magnetisation
0.1637
μB

Additional Information

Prototype ID

ABC2_1065_spg122

Decomposition

Cs Ru CsC8

Computed at

2023-03-18 17:04:39.389329

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: agm005488438).

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 agm005488438
data_agm005488438
_cell_length_a     9.23293
_cell_length_b     9.23293
_cell_length_c     9.23293
_cell_angle_alpha  92.53835
_cell_angle_beta   92.53835
_cell_angle_gamma  155.70286
_cell_volume       316.60591
_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
  Cs1 Cs 0.12500 0.37500 0.25000 1.00000
  Cs2 Cs 0.12500 0.87500 0.75000 1.00000
  Cs3 Cs 0.12500 0.87500 0.25000 1.00000
  Cs4 Cs 0.62500 0.87500 0.75000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.75000 0.25000 0.50000 1.00000
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