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Ac8HIr3I4

Alexandria ALEX

Alex-ID: agm004726232 · Space group: R-3m (#166)

Basic Information

Formula
Ac8HIr3I4
Alex-ID
agm004726232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
571.48
ų
Cell a
8.7353
Å
Cell b
10.0099
Å
Cell c
8.7327
Å
α angle
115.82
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HIr3I4
Ac
8.00 · 50.0%
H
1.00 · 6.3%
Ir
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.9511
eV/atom
Corrected total energy
-84.1090
eV
Raw total energy
-84.1090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.3129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ac2IrI AcHI2 AcH2 Ac

Computed at

2023-02-04 03:41:19.178597

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: agm004726232).

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 agm004726232
data_agm004726232
_cell_length_a     8.73535
_cell_length_b     10.00994
_cell_length_c     8.73275
_cell_angle_alpha  115.82300
_cell_angle_beta   120.00986
_cell_angle_gamma  90.00000
_cell_volume       571.47747
_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 0.23037 0.68375 0.95281 1.00000
  Ac2 Ac 0.23053 0.68414 0.46105 1.00000
  Ac3 Ac 0.27226 0.31627 0.54452 1.00000
  Ac4 Ac 0.72244 0.68375 0.95281 1.00000
  Ac5 Ac 0.27756 0.31625 0.04719 1.00000
  Ac6 Ac 0.72774 0.68373 0.45548 1.00000
  Ac7 Ac 0.76947 0.31586 0.53895 1.00000
  Ac8 Ac 0.76963 0.31625 0.04719 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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