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Ac8Ir(RuBr)3

Alexandria ALEX

Alex-ID: agm004684366 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Ir(RuBr)3
Alex-ID
agm004684366
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
536.19
ų
Cell a
8.6671
Å
Cell b
8.6709
Å
Cell c
9.6465
Å
α angle
116.81
°
β angle
89.99
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Ir(RuBr)3
Ac
8.00 · 53.3%
Ir
1.00 · 6.7%
Ru
3.00 · 20.0%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.7602
eV/atom
Corrected total energy
-85.9772
eV
Raw total energy
-85.9772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.6044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Ac6Ir2RuBr3 Ac3RuBr3 Ac2Ru2Br Ac2Ru

Computed at

2022-07-01 11:56:11.999929

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: agm004684366).

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 agm004684366
data_agm004684366
_cell_length_a     8.66715
_cell_length_b     8.67086
_cell_length_c     9.64650
_cell_angle_alpha  116.81172
_cell_angle_beta   89.99068
_cell_angle_gamma  119.97212
_cell_volume       536.18857
_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 0.26853 0.53706 0.30576 1.00000
  Ac2 Ac 0.73147 0.46294 0.69424 1.00000
  Ac3 Ac 0.76855 0.53701 0.30825 1.00000
  Ac4 Ac 0.23145 0.46299 0.69175 1.00000
  Ac5 Ac 0.76843 0.03965 0.30860 1.00000
  Ac6 Ac 0.23157 0.96035 0.69140 1.00000
  Ac7 Ac 0.27121 0.03967 0.30835 1.00000
  Ac8 Ac 0.72879 0.96033 0.69165 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
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