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Ac8Ir3Os

Alexandria ALEX

Alex-ID: agm005997361 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Ir3Os
Alex-ID
agm005997361
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
451.79
ų
Cell a
8.8461
Å
Cell b
8.8445
Å
Cell c
8.3929
Å
α angle
121.73
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ir3Os
Ac
8.00 · 66.7%
Ir
3.00 · 25.0%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.4470
eV/atom
Corrected total energy
-76.0442
eV
Raw total energy
-76.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_311_spg12

Decomposition

Ac2Ir Os Ac3Os

Computed at

2023-09-12 06:39:38

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: agm005997361).

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 agm005997361
data_agm005997361
_cell_length_a     8.84613
_cell_length_b     8.84453
_cell_length_c     8.39292
_cell_angle_alpha  121.72691
_cell_angle_beta   89.99997
_cell_angle_gamma  120.00597
_cell_volume       451.79471
_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 0.25673 0.51346 0.77022 1.00000
  Ac2 Ac 0.74327 0.48654 0.22978 1.00000
  Ac3 Ac 0.25236 0.01053 0.76877 1.00000
  Ac4 Ac 0.75817 0.01053 0.76877 1.00000
  Ac5 Ac 0.75830 0.51661 0.76893 1.00000
  Ac6 Ac 0.24170 0.48339 0.23107 1.00000
  Ac7 Ac 0.24183 0.98947 0.23123 1.00000
  Ac8 Ac 0.74764 0.98947 0.23123 1.00000
  Ir1 Ir 0.50000 0.00000 1.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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