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Co3H7Ir

Alexandria ALEX

Alex-ID: agm007324329 · Space group: Cm (#8)

Basic Information

Formula
Co3H7Ir
Alex-ID
agm007324329
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.31
ų
Cell a
4.2602
Å
Cell b
4.2602
Å
Cell c
4.5749
Å
α angle
68.12
°
β angle
68.12
°
γ angle
78.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H7Ir
Co
3.00 · 27.3%
H
7.00 · 63.6%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-51.7512
eV
Raw total energy
-51.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.9743
Total magnetisation
3.5638
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

CoH H2 Ir

Computed at

2024-03-05 20:03:37.848288

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: agm007324329).

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 agm007324329
data_agm007324329
_cell_length_a     4.26018
_cell_length_b     4.26018
_cell_length_c     4.57494
_cell_angle_alpha  68.12456
_cell_angle_beta   68.12456
_cell_angle_gamma  78.30972
_cell_volume       71.30789
_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 0.65129 0.18294 0.59483 1.00000
  Co2 Co 0.55791 0.55791 0.99082 1.00000
  Co3 Co 0.18294 0.65129 0.59483 1.00000
  H1 H 0.31777 0.31777 0.89041 1.00000
  H2 H 0.36583 0.87861 0.73075 1.00000
  H3 H 0.15661 0.57689 0.26198 1.00000
  H4 H 0.87861 0.36583 0.73075 1.00000
  H5 H 0.04664 0.04664 0.37960 1.00000
  H6 H 0.57689 0.15661 0.26198 1.00000
  H7 H 0.66613 0.66613 0.26638 1.00000
  Ir1 Ir 0.97440 0.97440 0.04767 1.00000
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