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Al2CoH6Ir

Alexandria ALEX

Alex-ID: agm007240751 · Space group: C2/m (#12)

Basic Information

Formula
Al2CoH6Ir
Alex-ID
agm007240751
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.03
ų
Cell a
4.6265
Å
Cell b
4.6265
Å
Cell c
4.4050
Å
α angle
71.78
°
β angle
71.78
°
γ angle
85.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CoH6Ir
Al
2.00 · 20.0%
Co
1.00 · 10.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3478
eV/atom
Formation energy
0.0042
eV/atom
Corrected total energy
-42.8722
eV
Raw total energy
-42.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
2.2552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2131_spg8

Decomposition

AlCo AlH6Ir

Computed at

2024-03-05 13:10:50.076107

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: agm007240751).

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 agm007240751
data_agm007240751
_cell_length_a     4.62651
_cell_length_b     4.62651
_cell_length_c     4.40496
_cell_angle_alpha  71.77972
_cell_angle_beta   71.77972
_cell_angle_gamma  85.93709
_cell_volume       85.03081
_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
  Al1 Al 0.71277 0.71277 0.85214 1.00000
  Al2 Al 0.28723 0.28723 0.14786 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75541 0.13252 0.79789 1.00000
  H2 H 0.86748 0.24459 0.20211 1.00000
  H3 H 0.24459 0.86748 0.20211 1.00000
  H4 H 0.77934 0.77934 0.38231 1.00000
  H5 H 0.13252 0.75541 0.79789 1.00000
  H6 H 0.22066 0.22066 0.61769 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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