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Ca4Co3Si4Ru

Alexandria ALEX

Alex-ID: agm020903683 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca4Co3Si4Ru
Alex-ID
agm020903683
Elements
4
Sites
12
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
226.17
ų
Cell a
4.0653
Å
Cell b
4.0653
Å
Cell c
13.6851
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Co3Si4Ru
Ca
4.00 · 33.3%
Co
3.00 · 25.0%
Si
4.00 · 33.3%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.5540
eV/atom
Corrected total energy
-66.9953
eV
Raw total energy
-66.9953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
8.5938
Total magnetisation
0.6096
μB

Additional Information

Prototype ID

AB3C4D4_23_spg99

Decomposition

CaCoSi CaSiRu

Computed at

2024-09-13 13:05:06.401671

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: agm020903683).

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 agm020903683
data_agm020903683
_cell_length_a     4.06529
_cell_length_b     4.06529
_cell_length_c     13.68513
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.16842
_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 0.00000 0.50000 0.16553 1.00000
  Ca2 Ca 0.00000 0.50000 0.65923 1.00000
  Ca3 Ca 0.50000 0.00000 0.34077 1.00000
  Ca4 Ca 0.50000 0.00000 0.83447 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.41696 1.00000
  Si2 Si 0.00000 0.50000 0.91284 1.00000
  Si3 Si 0.50000 0.00000 0.08716 1.00000
  Si4 Si 0.50000 0.00000 0.58304 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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