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Ac6Ir2AuBr2

Alexandria ALEX

Alex-ID: agm004583009 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ir2AuBr2
Alex-ID
agm004583009
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.11
ų
Cell a
7.7201
Å
Cell b
7.7201
Å
Cell c
8.2853
Å
α angle
98.68
°
β angle
98.68
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ir2AuBr2
Ac
6.00 · 54.5%
Ir
2.00 · 18.2%
Au
1.00 · 9.1%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.9793
eV/atom
Corrected total energy
-59.7686
eV
Raw total energy
-59.7686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ac7Au3 Ac2IrBr AcAu

Computed at

2022-06-23 07:16:55.170736

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: agm004583009).

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 agm004583009
data_agm004583009
_cell_length_a     7.72006
_cell_length_b     7.72006
_cell_length_c     8.28531
_cell_angle_alpha  98.67765
_cell_angle_beta   98.67765
_cell_angle_gamma  119.48766
_cell_volume       410.11113
_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 0.71079 0.71079 0.70285 1.00000
  Ac2 Ac 0.07122 0.41763 0.70396 1.00000
  Ac3 Ac 0.28921 0.28921 0.29715 1.00000
  Ac4 Ac 0.41763 0.07122 0.70396 1.00000
  Ac5 Ac 0.92878 0.58237 0.29604 1.00000
  Ac6 Ac 0.58237 0.92878 0.29604 1.00000
  Ir1 Ir 0.33085 0.66915 0.50000 1.00000
  Ir2 Ir 0.66915 0.33085 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.83601 0.16399 0.00000 1.00000
  Br2 Br 0.16399 0.83601 0.00000 1.00000
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