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CoSi2Ir3

Alexandria ALEX

Alex-ID: agm005605650 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CoSi2Ir3
Alex-ID
agm005605650
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
157.69
ų
Cell a
3.9572
Å
Cell b
5.2591
Å
Cell c
7.5772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSi2Ir3
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.4502
eV/atom
Corrected total energy
-94.5078
eV
Raw total energy
-94.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
7.1588
Total magnetisation
1.2655
μB

Additional Information

Prototype ID

AB2C3_896_spg11

Decomposition

Si2Ir3 Co

Computed at

2023-08-24 21:44:32.631887

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: agm005605650).

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 agm005605650
data_agm005605650
_cell_length_a     3.95723
_cell_length_b     5.25909
_cell_length_c     7.57716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.69133
_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
  Co1 Co 0.50000 0.52735 0.54102 1.00000
  Co2 Co 0.50000 0.02735 0.45898 1.00000
  Si1 Si 0.50000 0.70094 0.84190 1.00000
  Si2 Si 0.50000 0.20094 0.15810 1.00000
  Si3 Si 0.00000 0.29544 0.64265 1.00000
  Si4 Si 0.00000 0.79544 0.35735 1.00000
  Ir1 Ir 0.00000 0.47935 0.95199 1.00000
  Ir2 Ir 0.00000 0.97935 0.04801 1.00000
  Ir3 Ir 0.50000 0.66574 0.18710 1.00000
  Ir4 Ir 0.50000 0.16574 0.81290 1.00000
  Ir5 Ir 0.00000 0.33119 0.32986 1.00000
  Ir6 Ir 0.00000 0.83119 0.67014 1.00000
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