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Cr3CoIr3

Alexandria ALEX

Alex-ID: agm005992647 · Space group: Cmmm (#65)

Basic Information

Formula
Cr3CoIr3
Alex-ID
agm005992647
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.52
ų
Cell a
5.8235
Å
Cell b
5.8235
Å
Cell c
5.5060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3CoIr3
Cr
6.00 · 42.9%
Co
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2943
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-123.9098
eV
Raw total energy
-123.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.3689
Total magnetisation
0.6137
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

Co CrIr

Computed at

2023-08-04 21:22:26.897927

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: agm005992647).

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 agm005992647
data_agm005992647
_cell_length_a     5.82349
_cell_length_b     5.82349
_cell_length_c     5.50604
_cell_angle_alpha  89.99948
_cell_angle_beta   89.99949
_cell_angle_gamma  87.33396
_cell_volume       186.52452
_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
  Cr1 Cr 0.00001 0.00001 0.78751 1.00000
  Cr2 Cr 0.50003 0.99998 0.22216 1.00000
  Cr3 Cr 0.99998 0.50003 0.22216 1.00000
  Cr4 Cr 0.49997 0.00002 0.77784 1.00000
  Cr5 Cr 0.00002 0.49997 0.77784 1.00000
  Cr6 Cr 0.99999 0.99999 0.21249 1.00000
  Co1 Co 0.26624 0.26624 0.00003 1.00000
  Co2 Co 0.73376 0.73376 0.99997 1.00000
  Ir1 Ir 0.25667 0.25667 0.49998 1.00000
  Ir2 Ir 0.26851 0.73149 0.50000 1.00000
  Ir3 Ir 0.73149 0.26851 0.50000 1.00000
  Ir4 Ir 0.30077 0.69923 1.00000 1.00000
  Ir5 Ir 0.69923 0.30077 0.00000 1.00000
  Ir6 Ir 0.74333 0.74333 0.50002 1.00000
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