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Ce2Co2Si5Au

Alexandria ALEX

Alex-ID: agm046907406 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ce2Co2Si5Au
Alex-ID
agm046907406
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
328.75
ų
Cell a
8.0843
Å
Cell b
8.0843
Å
Cell c
8.0843
Å
α angle
137.45
°
β angle
105.61
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Co2Si5Au
Ce
4.00 · 20.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.6874
eV/atom
Corrected total energy
-126.7627
eV
Raw total energy
-126.7627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.8537
Total magnetisation
-0.7030
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Ce2Co3Si5 CeCoSi3 Ce(SiAu)2

Computed at

2024-12-20 13:55:25

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: agm046907406).

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 agm046907406
data_agm046907406
_cell_length_a     8.08432
_cell_length_b     8.08432
_cell_length_c     8.08432
_cell_angle_alpha  137.45095
_cell_angle_beta   105.60916
_cell_angle_gamma  89.66925
_cell_volume       328.74500
_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
  Ce1 Ce 0.89012 0.62630 0.26383 1.00000
  Ce2 Ce 0.36247 0.12630 0.23617 1.00000
  Ce3 Ce 0.10988 0.37370 0.73617 1.00000
  Ce4 Ce 0.63753 0.87370 0.76383 1.00000
  Co1 Co 0.98105 0.86920 0.11185 1.00000
  Co2 Co 0.75736 0.36920 0.38815 1.00000
  Co3 Co 0.01895 0.13080 0.88815 1.00000
  Co4 Co 0.24264 0.63080 0.61185 1.00000
  Si1 Si 0.21539 0.87491 0.34048 1.00000
  Si2 Si 0.53444 0.37491 0.15952 1.00000
  Si3 Si 0.78461 0.12509 0.65952 1.00000
  Si4 Si 0.46556 0.62509 0.84048 1.00000
  Si5 Si 0.00000 0.75000 0.75000 1.00000
  Si6 Si 0.00000 0.25000 0.25000 1.00000
  Si7 Si 0.75182 0.50182 0.75000 1.00000
  Si8 Si 0.24818 0.49818 0.25000 1.00000
  Si9 Si 0.24818 0.99818 0.75000 1.00000
  Si10 Si 0.75182 0.00182 0.25000 1.00000
  Au1 Au 0.50000 0.25000 0.75000 1.00000
  Au2 Au 0.50000 0.75000 0.25000 1.00000
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