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Ru2C3

Alexandria ALEX

Alex-ID: agm005505372 · Space group: Fdd2 (#43)

Basic Information

Formula
Ru2C3
Alex-ID
agm005505372
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
102.71
ų
Cell a
8.3827
Å
Cell b
6.6258
Å
Cell c
5.5493
Å
α angle
86.55
°
β angle
52.09
°
γ angle
41.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ru2C3
Ru
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7590
eV/atom
Formation energy
0.7590
eV/atom
Corrected total energy
-84.8568
eV
Raw total energy
-84.8568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0960
eV
DOS at Fermi level
5.2495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_250_spg43

Decomposition

C Ru

Computed at

2023-03-19 17:21:59.139770

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: agm005505372).

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 agm005505372
data_agm005505372
_cell_length_a     8.38266
_cell_length_b     6.62578
_cell_length_c     5.54931
_cell_angle_alpha  86.54885
_cell_angle_beta   52.09043
_cell_angle_gamma  41.36072
_cell_volume       102.70762
_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 0.44358 0.38256 0.08754 1.00000
  Ru2 Ru 0.08632 0.08754 0.38256 1.00000
  Ru3 Ru 0.16246 0.16368 0.80642 1.00000
  Ru4 Ru 0.86744 0.80642 0.16368 1.00000
  C1 C 0.62093 0.82753 0.12754 1.00000
  C2 C 0.42400 0.12754 0.82753 1.00000
  C3 C 0.12246 0.82600 0.62907 1.00000
  C4 C 0.42247 0.62907 0.82600 1.00000
  C5 C 0.42517 0.07483 0.07483 1.00000
  C6 C 0.17517 0.82483 0.82483 1.00000
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