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Co4Ir

Alexandria ALEX

Alex-ID: agm005411957 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4Ir
Alex-ID
agm005411957
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
62.85
ų
Cell a
5.8449
Å
Cell b
5.8449
Å
Cell c
5.8449
Å
α angle
145.79
°
β angle
145.79
°
γ angle
49.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ir
Co
4.00 · 80.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4744
eV/atom
Formation energy
0.4744
eV/atom
Corrected total energy
-34.9841
eV
Raw total energy
-34.9841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
5.0031
Total magnetisation
7.6781
μB

Additional Information

Prototype ID

AB4_481_spg71

Decomposition

Ir Co

Computed at

2023-03-17 12:27:06.090141

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: agm005411957).

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 agm005411957
data_agm005411957
_cell_length_a     5.84495
_cell_length_b     5.84495
_cell_length_c     5.84495
_cell_angle_alpha  145.78720
_cell_angle_beta   145.78720
_cell_angle_gamma  49.16294
_cell_volume       62.84517
_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 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.39723 0.39723 0.00000 1.00000
  Co3 Co 0.60277 0.60277 0.00000 1.00000
  Co4 Co 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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