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Ac8HIr5

Alexandria ALEX

Alex-ID: agm006116663 · Space group: I-4 (#82)

Basic Information

Formula
Ac8HIr5
Alex-ID
agm006116663
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
404.34
ų
Cell a
8.0686
Å
Cell b
8.0686
Å
Cell c
8.0686
Å
α angle
109.75
°
β angle
109.75
°
γ angle
108.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HIr5
Ac
8.00 · 57.1%
H
1.00 · 7.1%
Ir
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.5712
eV/atom
Corrected total energy
-88.4097
eV
Raw total energy
-88.4097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Ac7Ir5 AcH2 Ac2Ir

Computed at

2023-07-10 12:33:53.632452

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: agm006116663).

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 agm006116663
data_agm006116663
_cell_length_a     8.06860
_cell_length_b     8.06860
_cell_length_c     8.06860
_cell_angle_alpha  109.74756
_cell_angle_beta   109.74757
_cell_angle_gamma  108.91993
_cell_volume       404.33610
_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
  Ac1 Ac 0.00807 0.75787 0.13738 1.00000
  Ac2 Ac 0.24213 0.37952 0.25020 1.00000
  Ac3 Ac 0.64149 0.88117 0.36504 1.00000
  Ac4 Ac 0.11883 0.48387 0.76032 1.00000
  Ac5 Ac 0.72355 0.35851 0.23968 1.00000
  Ac6 Ac 0.12931 0.99193 0.74980 1.00000
  Ac7 Ac 0.62048 0.87069 0.86262 1.00000
  Ac8 Ac 0.51613 0.27645 0.63496 1.00000
  H1 H 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.87149 0.24945 0.88306 1.00000
  Ir2 Ir 0.75055 0.63361 0.62203 1.00000
  Ir3 Ir 0.36639 0.98843 0.11694 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
  Ir5 Ir 0.01157 0.12851 0.37797 1.00000
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