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Co5H3Ir

Alexandria ALEX

Alex-ID: agm072467643 · Space group: P6/mmm (#191)

Basic Information

Formula
Co5H3Ir
Alex-ID
agm072467643
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
75.55
ų
Cell a
4.1220
Å
Cell b
4.1220
Å
Cell c
5.1345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5H3Ir
Co
5.00 · 55.6%
H
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.0869
eV/atom
Corrected total energy
-53.4174
eV
Raw total energy
-53.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4306
Total magnetisation
7.6383
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Co3H2 Co2H Ir

Computed at

2024-09-24 09:56:25.185764

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: agm072467643).

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 agm072467643
data_agm072467643
_cell_length_a     4.12202
_cell_length_b     4.12202
_cell_length_c     5.13452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       75.55275
_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 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.66667 0.33333 0.76008 1.00000
  Co3 Co 0.33333 0.66667 0.23992 1.00000
  Co4 Co 0.33333 0.66667 0.76008 1.00000
  Co5 Co 0.66667 0.33333 0.23992 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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