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Co2(HIr)3

Alexandria ALEX

Alex-ID: agm006348973 · Space group: Immm (#71)

Basic Information

Formula
Co2(HIr)3
Alex-ID
agm006348973
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
80.36
ų
Cell a
8.8868
Å
Cell b
8.8868
Å
Cell c
8.8868
Å
α angle
162.57
°
β angle
157.52
°
γ angle
28.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2(HIr)3
Co
2.00 · 25.0%
H
3.00 · 37.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
0.1919
eV/atom
Corrected total energy
-49.0142
eV
Raw total energy
-49.0142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
7.8293
Total magnetisation
3.7800
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

CoH H2 Ir

Computed at

2024-02-24 08:47:32

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: agm006348973).

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 agm006348973
data_agm006348973
_cell_length_a     8.88675
_cell_length_b     8.88675
_cell_length_c     8.88675
_cell_angle_alpha  162.56558
_cell_angle_beta   157.52241
_cell_angle_gamma  28.58723
_cell_volume       80.35617
_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 0.28375 0.28375 0.00000 1.00000
  Co2 Co 0.71625 0.71625 0.00000 1.00000
  H1 H 0.39034 0.89034 0.50000 1.00000
  H2 H 0.60966 0.10966 0.50000 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.86604 0.86604 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.13396 0.13396 0.00000 1.00000
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