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CoH6Ir

Alexandria ALEX

Alex-ID: agm079463270 · Space group: Imm2 (#44)

Basic Information

Formula
CoH6Ir
Alex-ID
agm079463270
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
49.20
ų
Cell a
2.7810
Å
Cell b
4.1409
Å
Cell c
4.9483
Å
α angle
114.80
°
β angle
106.25
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH6Ir
Co
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-35.1633
eV
Raw total energy
-35.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
3.3322
Total magnetisation
0.3860
μB

Additional Information

Prototype ID

ABC6_2195_spg44

Decomposition

CoH H2 Ir

Computed at

2025-06-26 15:49:03

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: agm079463270).

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 agm079463270
data_agm079463270
_cell_length_a     2.78101
_cell_length_b     4.14091
_cell_length_c     4.94831
_cell_angle_alpha  114.79625
_cell_angle_beta   106.25134
_cell_angle_gamma  90.07948
_cell_volume       49.20050
_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 0.33551 0.08525 0.92031 1.00000
  H1 H 0.84734 0.84557 0.94545 1.00000
  H2 H 0.49711 0.01896 0.24374 1.00000
  H3 H 0.49765 0.47519 0.24464 1.00000
  H4 H 0.15400 0.12306 0.55868 1.00000
  H5 H 0.15463 0.68484 0.55854 1.00000
  H6 H 0.84747 0.35058 0.94521 1.00000
  Ir1 Ir 0.66630 0.41655 0.58343 1.00000
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