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Ca4Al4B3Ru12C

Alexandria ALEX

Alex-ID: agm010982467 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ca4Al4B3Ru12C
Alex-ID
agm010982467
Elements
5
Sites
24
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
372.91
ų
Cell a
5.5994
Å
Cell b
5.5994
Å
Cell c
13.7336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al4B3Ru12C
Ca
4.00 · 16.7%
Al
4.00 · 16.7%
B
3.00 · 12.5%
Ru
12.00 · 50.0%
C
1.00 · 4.2%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.2103
eV/atom
Corrected total energy
-168.6045
eV
Raw total energy
-168.6045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7826
Total magnetisation
5.5851
μB

Additional Information

Prototype ID

AB3C4D4E12_2_spg187

Decomposition

CaBRu Ca7Ru2C11 AlRu Ca Ru

Computed at

2024-03-10 02:55:42.070981

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: agm010982467).

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 agm010982467
data_agm010982467
_cell_length_a     5.59945
_cell_length_b     5.59945
_cell_length_c     13.73364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.91228
_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 0.33333 0.66667 0.24858 1.00000
  Ca2 Ca 0.33333 0.66667 0.75142 1.00000
  Ca3 Ca 0.33333 0.66667 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.24935 1.00000
  Al2 Al 0.66667 0.33333 0.75065 1.00000
  Al3 Al 0.00000 0.00000 0.75238 1.00000
  Al4 Al 0.00000 0.00000 0.24762 1.00000
  B1 B 0.66667 0.33333 0.50000 1.00000
  B2 B 0.00000 0.00000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.83150 0.66301 0.10072 1.00000
  Ru2 Ru 0.83347 0.66694 0.60433 1.00000
  Ru3 Ru 0.33699 0.16850 0.10072 1.00000
  Ru4 Ru 0.33306 0.16653 0.60433 1.00000
  Ru5 Ru 0.83150 0.16850 0.10072 1.00000
  Ru6 Ru 0.83347 0.16653 0.60433 1.00000
  Ru7 Ru 0.83150 0.66301 0.89928 1.00000
  Ru8 Ru 0.83347 0.66694 0.39567 1.00000
  Ru9 Ru 0.33699 0.16850 0.89928 1.00000
  Ru10 Ru 0.33306 0.16653 0.39567 1.00000
  Ru11 Ru 0.83150 0.16850 0.89928 1.00000
  Ru12 Ru 0.83347 0.16653 0.39567 1.00000
  C1 C 0.66667 0.33333 0.00000 1.00000
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