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Ac6NiRh2Br3

Alexandria ALEX

Alex-ID: agm044649549 · Space group: C2/m (#12)

Basic Information

Formula
Ac6NiRh2Br3
Alex-ID
agm044649549
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.82
ų
Cell a
7.5062
Å
Cell b
7.5062
Å
Cell c
8.6662
Å
α angle
81.70
°
β angle
81.70
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NiRh2Br3
Ac
6.00 · 50.0%
Ni
1.00 · 8.3%
Rh
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.0602
eV/atom
Corrected total energy
-62.8790
eV
Raw total energy
-62.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Ac8NiRh3Br4 Ac4NiRhBr2

Computed at

2024-08-25 00:04:14.666586

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: agm044649549).

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 agm044649549
data_agm044649549
_cell_length_a     7.50621
_cell_length_b     7.50621
_cell_length_c     8.66616
_cell_angle_alpha  81.69529
_cell_angle_beta   81.69529
_cell_angle_gamma  120.00290
_cell_volume       404.82055
_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 0.60288 0.93548 0.19349 1.00000
  Ac2 Ac 0.73202 0.73202 0.80657 1.00000
  Ac3 Ac 0.39712 0.06452 0.80651 1.00000
  Ac4 Ac 0.93548 0.60288 0.19349 1.00000
  Ac5 Ac 0.26798 0.26798 0.19343 1.00000
  Ac6 Ac 0.06452 0.39712 0.80651 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
  Br1 Br 0.83342 0.16658 0.50000 1.00000
  Br2 Br 0.16658 0.83342 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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