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Co4H7Ir

Alexandria ALEX

Alex-ID: agm006533262 · Space group: P-1 (#2)

Basic Information

Formula
Co4H7Ir
Alex-ID
agm006533262
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
80.78
ų
Cell a
4.1254
Å
Cell b
4.6953
Å
Cell c
4.6254
Å
α angle
97.73
°
β angle
89.64
°
γ angle
114.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4H7Ir
Co
4.00 · 33.3%
H
7.00 · 58.3%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-59.1176
eV
Raw total energy
-59.1176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
8.6068
Total magnetisation
4.5422
μB

Additional Information

Prototype ID

AB4C7_540_spg1

Decomposition

CoH H2 Ir

Computed at

2024-02-28 23:43:39.701627

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: agm006533262).

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 agm006533262
data_agm006533262
_cell_length_a     4.12536
_cell_length_b     4.69529
_cell_length_c     4.62543
_cell_angle_alpha  97.72896
_cell_angle_beta   89.63966
_cell_angle_gamma  114.32796
_cell_volume       80.77624
_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 0.68509 0.37723 0.90104 1.00000
  Co2 Co 0.31491 0.62277 0.09896 1.00000
  Co3 Co 0.82805 0.66927 0.44216 1.00000
  Co4 Co 0.17195 0.33073 0.55784 1.00000
  H1 H 0.18183 0.98680 0.34300 1.00000
  H2 H 0.81817 0.01320 0.65700 1.00000
  H3 H 0.07279 0.64081 0.76496 1.00000
  H4 H 0.92721 0.35919 0.23504 1.00000
  H5 H 0.43437 0.68591 0.45808 1.00000
  H6 H 0.50000 0.00000 0.00000 1.00000
  H7 H 0.56563 0.31409 0.54192 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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