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Ca4Co3Si4Os

Alexandria ALEX

Alex-ID: agm020939643 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca4Co3Si4Os
Alex-ID
agm020939643
Elements
4
Sites
12
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
226.99
ų
Cell a
4.0643
Å
Cell b
4.0643
Å
Cell c
13.7412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Co3Si4Os
Ca
4.00 · 33.3%
Co
3.00 · 25.0%
Si
4.00 · 33.3%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.5155
eV/atom
Corrected total energy
-68.4877
eV
Raw total energy
-68.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
8.8264
Total magnetisation
0.6191
μB

Additional Information

Prototype ID

AB3C4D4_23_spg99

Decomposition

Ca2CoSi2Os CaCoSi

Computed at

2024-11-08 23:56:46.512930

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: agm020939643).

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 agm020939643
data_agm020939643
_cell_length_a     4.06434
_cell_length_b     4.06434
_cell_length_c     13.74120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.98883
_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 0.16649 1.00000
  Ca2 Ca 0.00000 0.50000 0.65865 1.00000
  Ca3 Ca 0.50000 0.00000 0.34135 1.00000
  Ca4 Ca 0.50000 0.00000 0.83351 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 0.41725 1.00000
  Si2 Si 0.00000 0.50000 0.91184 1.00000
  Si3 Si 0.50000 0.00000 0.08816 1.00000
  Si4 Si 0.50000 0.00000 0.58275 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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