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Co4HIr4

Alexandria ALEX

Alex-ID: agm007332483 · Space group: P-1 (#2)

Basic Information

Formula
Co4HIr4
Alex-ID
agm007332483
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.69
ų
Cell a
4.5047
Å
Cell b
4.5939
Å
Cell c
5.3833
Å
α angle
107.09
°
β angle
89.95
°
γ angle
100.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4HIr4
Co
4.00 · 44.4%
H
1.00 · 11.1%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
0.0543
eV/atom
Corrected total energy
-66.6900
eV
Raw total energy
-66.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9994
Total magnetisation
5.5632
μB

Additional Information

Prototype ID

AB4C4_294_spg2

Decomposition

Co2H Co Ir

Computed at

2024-03-16 07:48:10.536245

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: agm007332483).

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 agm007332483
data_agm007332483
_cell_length_a     4.50472
_cell_length_b     4.59391
_cell_length_c     5.38334
_cell_angle_alpha  107.09039
_cell_angle_beta   89.95021
_cell_angle_gamma  100.08280
_cell_volume       104.68883
_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 0.11935 0.74294 0.17688 1.00000
  Co2 Co 0.11853 0.74390 0.69477 1.00000
  Co3 Co 0.88147 0.25610 0.30523 1.00000
  Co4 Co 0.88065 0.25706 0.82312 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.37618 0.24767 0.06165 1.00000
  Ir2 Ir 0.62382 0.75233 0.93835 1.00000
  Ir3 Ir 0.61883 0.74640 0.43609 1.00000
  Ir4 Ir 0.38117 0.25360 0.56391 1.00000
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