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Ac7RuBr12

Alexandria ALEX

Alex-ID: agm005803065 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac7RuBr12
Alex-ID
agm005803065
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
891.07
ų
Cell a
10.1484
Å
Cell b
10.1484
Å
Cell c
10.1484
Å
α angle
106.09
°
β angle
106.09
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7RuBr12
Ac
7.00 · 35.0%
Ru
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-1.6415
eV/atom
Corrected total energy
-90.9390
eV
Raw total energy
-90.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.5783
Total magnetisation
0.8876
μB

Additional Information

Prototype ID

AB7C12_36_spg148

Decomposition

Ac3RuBr3 Ac AcBr3

Computed at

2023-07-15 13:52:42.119260

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: agm005803065).

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 agm005803065
data_agm005803065
_cell_length_a     10.14845
_cell_length_b     10.14845
_cell_length_c     10.14845
_cell_angle_alpha  106.09484
_cell_angle_beta   106.09484
_cell_angle_gamma  106.09484
_cell_volume       891.07189
_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 0.99026 0.69582 0.89170 1.00000
  Ac2 Ac 0.30418 0.10830 0.00974 1.00000
  Ac3 Ac 0.10830 0.00974 0.30418 1.00000
  Ac4 Ac 0.50000 0.50000 0.50000 1.00000
  Ac5 Ac 0.89170 0.99026 0.69582 1.00000
  Ac6 Ac 0.69582 0.89170 0.99026 1.00000
  Ac7 Ac 0.00974 0.30418 0.10830 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92378 0.32687 0.79387 1.00000
  Br2 Br 0.67313 0.20613 0.07622 1.00000
  Br3 Br 0.45836 0.17406 0.36863 1.00000
  Br4 Br 0.82594 0.63137 0.54164 1.00000
  Br5 Br 0.20613 0.07622 0.67313 1.00000
  Br6 Br 0.63137 0.54164 0.82594 1.00000
  Br7 Br 0.36863 0.45836 0.17406 1.00000
  Br8 Br 0.79387 0.92378 0.32687 1.00000
  Br9 Br 0.17406 0.36863 0.45836 1.00000
  Br10 Br 0.54164 0.82594 0.63137 1.00000
  Br11 Br 0.32687 0.79387 0.92378 1.00000
  Br12 Br 0.07622 0.67313 0.20613 1.00000
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