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AcAl6Ir

Alexandria ALEX

Alex-ID: agm005808291 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcAl6Ir
Alex-ID
agm005808291
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.27
ų
Cell a
4.4167
Å
Cell b
4.4167
Å
Cell c
9.6526
Å
α angle
76.77
°
β angle
76.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcAl6Ir
Ac
1.00 · 12.5%
Al
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
-0.3082
eV/atom
Corrected total energy
-37.9082
eV
Raw total energy
-37.9082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
1.6784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_668_spg166

Decomposition

Ac3Al8 AcAl4 Al21Ir8

Computed at

2023-07-24 15:52:24.020857

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: agm005808291).

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 agm005808291
data_agm005808291
_cell_length_a     4.41668
_cell_length_b     4.41668
_cell_length_c     9.65256
_cell_angle_alpha  76.77458
_cell_angle_beta   76.77458
_cell_angle_gamma  60.00000
_cell_volume       157.27344
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.63584 0.63584 0.09249 1.00000
  Al2 Al 0.09081 0.09081 0.72758 1.00000
  Al3 Al 0.90919 0.90919 0.27242 1.00000
  Al4 Al 0.36416 0.36416 0.90751 1.00000
  Al5 Al 0.25824 0.25824 0.22528 1.00000
  Al6 Al 0.74176 0.74176 0.77472 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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