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Ac12UIr7

Alexandria ALEX

Alex-ID: agm005807544 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12UIr7
Alex-ID
agm005807544
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
715.57
ų
Cell a
9.5245
Å
Cell b
9.5245
Å
Cell c
9.5245
Å
α angle
107.20
°
β angle
107.20
°
γ angle
107.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12UIr7
Ac
12.00 · 60.0%
U
1.00 · 5.0%
Ir
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.5305
eV/atom
Corrected total energy
-133.2260
eV
Raw total energy
-133.2260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2883
Total magnetisation
1.1269
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

UIr Ac2Ir

Computed at

2023-07-15 21:25:27.637642

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: agm005807544).

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 agm005807544
data_agm005807544
_cell_length_a     9.52450
_cell_length_b     9.52450
_cell_length_c     9.52450
_cell_angle_alpha  107.20204
_cell_angle_beta   107.20203
_cell_angle_gamma  107.20203
_cell_volume       715.56524
_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 0.92637 0.31715 0.78173 1.00000
  Ac2 Ac 0.68285 0.21827 0.07363 1.00000
  Ac3 Ac 0.44662 0.15490 0.36977 1.00000
  Ac4 Ac 0.84510 0.63023 0.55338 1.00000
  Ac5 Ac 0.21827 0.07363 0.68285 1.00000
  Ac6 Ac 0.63023 0.55338 0.84510 1.00000
  Ac7 Ac 0.36977 0.44662 0.15490 1.00000
  Ac8 Ac 0.78173 0.92637 0.31715 1.00000
  Ac9 Ac 0.15490 0.36977 0.44662 1.00000
  Ac10 Ac 0.55338 0.84510 0.63023 1.00000
  Ac11 Ac 0.31715 0.78173 0.92637 1.00000
  Ac12 Ac 0.07363 0.68285 0.21827 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.97594 0.67513 0.89300 1.00000
  Ir2 Ir 0.32487 0.10700 0.02406 1.00000
  Ir3 Ir 0.10700 0.02406 0.32487 1.00000
  Ir4 Ir 0.50000 0.50000 0.50000 1.00000
  Ir5 Ir 0.89300 0.97594 0.67513 1.00000
  Ir6 Ir 0.67513 0.89300 0.97594 1.00000
  Ir7 Ir 0.02406 0.32487 0.10700 1.00000
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