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Ru8C

Alexandria ALEX

Alex-ID: agm005504336 · Space group: I4/mmm (#139)

Basic Information

Formula
Ru8C
Alex-ID
agm005504336
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.54
ų
Cell a
5.9669
Å
Cell b
5.9669
Å
Cell c
5.9669
Å
α angle
95.69
°
β angle
95.69
°
γ angle
143.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru8C
Ru
8.00 · 88.9%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.6216
eV/atom
Formation energy
0.6216
eV/atom
Corrected total energy
-77.8361
eV
Raw total energy
-77.8361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
7.9136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

C Ru

Computed at

2023-03-19 12:24:24.684020

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: agm005504336).

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 agm005504336
data_agm005504336
_cell_length_a     5.96690
_cell_length_b     5.96690
_cell_length_c     5.96690
_cell_angle_alpha  95.69207
_cell_angle_beta   95.69207
_cell_angle_gamma  143.28660
_cell_volume       120.53975
_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 0.33199 0.66801 0.00000 1.00000
  Ru2 Ru 0.66801 0.33199 0.00000 1.00000
  Ru3 Ru 0.00000 0.33608 0.33608 1.00000
  Ru4 Ru 0.66801 0.66801 0.33602 1.00000
  Ru5 Ru 0.33608 0.00000 0.33608 1.00000
  Ru6 Ru 0.33199 0.33199 0.66398 1.00000
  Ru7 Ru 0.00000 0.66392 0.66392 1.00000
  Ru8 Ru 0.66392 0.00000 0.66392 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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