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CaRu2C3

Alexandria ALEX

Alex-ID: agm005689403 · Space group: Cmcm (#63)

Basic Information

Formula
CaRu2C3
Alex-ID
agm005689403
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
176.35
ų
Cell a
5.3625
Å
Cell b
7.0779
Å
Cell c
5.8406
Å
α angle
127.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRu2C3
Ca
2.00 · 16.7%
Ru
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2680
eV/atom
Formation energy
0.2213
eV/atom
Corrected total energy
-93.7954
eV
Raw total energy
-93.7954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
2.7476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1009_spg63

Decomposition

Ca(RuC)2 C

Computed at

2023-08-07 08:44:38.076893

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: agm005689403).

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 agm005689403
data_agm005689403
_cell_length_a     5.36247
_cell_length_b     7.07791
_cell_length_c     5.84058
_cell_angle_alpha  127.29551
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.35092
_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
  Ca1 Ca 0.75000 0.27990 0.55980 1.00000
  Ca2 Ca 0.25000 0.72010 0.44020 1.00000
  Ru1 Ru 0.50000 0.19409 0.00000 1.00000
  Ru2 Ru 0.50000 0.80591 1.00000 1.00000
  Ru3 Ru 0.00000 0.80591 1.00000 1.00000
  Ru4 Ru 0.00000 0.19409 0.00000 1.00000
  C1 C 0.25000 0.54400 0.89713 1.00000
  C2 C 0.75000 0.45600 0.10287 1.00000
  C3 C 0.75000 0.64687 0.10287 1.00000
  C4 C 0.25000 0.35313 0.89713 1.00000
  C5 C 0.25000 0.06525 0.13049 1.00000
  C6 C 0.75000 0.93475 0.86951 1.00000
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