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Ac4AlIr2

Alexandria ALEX

Alex-ID: agm095989758 · Space group: Pm (#6)

Basic Information

Formula
Ac4AlIr2
Alex-ID
agm095989758
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
249.01
ų
Cell a
6.9198
Å
Cell b
4.4986
Å
Cell c
7.9997
Å
α angle
90.00
°
β angle
89.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4AlIr2
Ac
4.00 · 57.1%
Al
1.00 · 14.3%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-0.4503
eV/atom
Corrected total energy
-41.0535
eV
Raw total energy
-41.0535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3757_spg1

Decomposition

AcAl2Ir AcAl2 Ac2Ir

Computed at

2025-04-10 13:57:09

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: agm095989758).

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 agm095989758
data_agm095989758
_cell_length_a     6.91976
_cell_length_b     4.49858
_cell_length_c     7.99967
_cell_angle_alpha  90.00007
_cell_angle_beta   89.36002
_cell_angle_gamma  90.00119
_cell_volume       249.00717
_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 0.19547 0.50000 0.84950 1.00000
  Ac2 Ac 0.22758 0.00001 0.31622 1.00000
  Ac3 Ac 0.79051 0.99999 0.64054 1.00000
  Ac4 Ac 0.77678 0.50000 0.20349 1.00000
  Al1 Al 0.55058 1.00000 0.98901 1.00000
  Ir1 Ir 0.92909 0.00000 0.99909 1.00000
  Ir2 Ir 0.02999 0.50000 0.50215 1.00000
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