Navigation

HEAS Data Platform · Materials Science Database

Ac6NiRu2Br3

Alexandria ALEX

Alex-ID: agm004596458 · Space group: C2/m (#12)

Basic Information

Formula
Ac6NiRu2Br3
Alex-ID
agm004596458
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.37
ų
Cell a
7.4330
Å
Cell b
7.4330
Å
Cell c
8.6862
Å
α angle
98.19
°
β angle
98.19
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NiRu2Br3
Ac
6.00 · 50.0%
Ni
1.00 · 8.3%
Ru
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.8764
eV/atom
Corrected total energy
-64.5214
eV
Raw total energy
-64.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Ac4NiRuBr2 Ac8NiRu3Br4

Computed at

2022-06-28 05:35:08.101288

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: agm004596458).

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 agm004596458
data_agm004596458
_cell_length_a     7.43296
_cell_length_b     7.43296
_cell_length_c     8.68616
_cell_angle_alpha  98.19220
_cell_angle_beta   98.19220
_cell_angle_gamma  120.00032
_cell_volume       398.36995
_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 0.93532 0.59733 0.80577 1.00000
  Ac2 Ac 0.72650 0.72650 0.19418 1.00000
  Ac3 Ac 0.06468 0.40267 0.19423 1.00000
  Ac4 Ac 0.59733 0.93532 0.80577 1.00000
  Ac5 Ac 0.27350 0.27350 0.80582 1.00000
  Ac6 Ac 0.40267 0.06468 0.19423 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33351 0.66649 0.00000 1.00000
  Ru2 Ru 0.66649 0.33351 0.00000 1.00000
  Br1 Br 0.16923 0.83077 0.50000 1.00000
  Br2 Br 0.83077 0.16923 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
Get direct link