Ni3Rh(BrCl3)2

Alexandria ALEX

Alex-ID: agm071553090 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Ni3Rh(BrCl3)2

Alex-ID

agm071553090

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,053.27

Å³

Cell a

10.1745

Cell b

10.1745

Cell c

10.1745

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni3Rh(BrCl3)2

12.00 · 25.0%

4.00 · 8.3%

8.00 · 16.7%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0812

eV/atom

Formation energy

-0.7523

eV/atom

Corrected total energy

-178.4004

Raw total energy

-178.4004

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

31.8312

Total magnetisation

19.7228

μB

Additional Information

Prototype ID

AB2C3D6_632_spg212

Decomposition

NiCl2 RhBr3 Rh

Computed at

2024-09-09 18:12:02.486133

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: agm071553090).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071553090
data_agm071553090
_cell_length_a     10.17452
_cell_length_b     10.17452
_cell_length_c     10.17452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1053.27428
_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
  Ni1 Ni 0.62500 0.12483 0.12517 1.00000
  Ni2 Ni 0.87500 0.87517 0.62517 1.00000
  Ni3 Ni 0.37500 0.62483 0.37483 1.00000
  Ni4 Ni 0.12500 0.37517 0.87483 1.00000
  Ni5 Ni 0.12517 0.62500 0.12483 1.00000
  Ni6 Ni 0.62517 0.87500 0.87517 1.00000
  Ni7 Ni 0.37483 0.37500 0.62483 1.00000
  Ni8 Ni 0.87483 0.12500 0.37517 1.00000
  Ni9 Ni 0.12483 0.12517 0.62500 1.00000
  Ni10 Ni 0.87517 0.62517 0.87500 1.00000
  Ni11 Ni 0.62483 0.37483 0.37500 1.00000
  Ni12 Ni 0.37517 0.87483 0.12500 1.00000
  Rh1 Rh 0.62500 0.62500 0.62500 1.00000
  Rh2 Rh 0.87500 0.37500 0.12500 1.00000
  Rh3 Rh 0.37500 0.12500 0.87500 1.00000
  Rh4 Rh 0.12500 0.87500 0.37500 1.00000
  Br1 Br 0.37803 0.37803 0.37803 1.00000
  Br2 Br 0.12197 0.62197 0.87803 1.00000
  Br3 Br 0.62197 0.87803 0.12197 1.00000
  Br4 Br 0.87803 0.12197 0.62197 1.00000
  Br5 Br 0.62803 0.12803 0.37197 1.00000
  Br6 Br 0.87197 0.87197 0.87197 1.00000
  Br7 Br 0.12803 0.37197 0.62803 1.00000
  Br8 Br 0.37197 0.62803 0.12803 1.00000
  Cl1 Cl 0.60853 0.11735 0.88309 1.00000
  Cl2 Cl 0.89147 0.88265 0.38309 1.00000
  Cl3 Cl 0.39147 0.61735 0.61691 1.00000
  Cl4 Cl 0.10853 0.38265 0.11691 1.00000
  Cl5 Cl 0.88309 0.60853 0.11735 1.00000
  Cl6 Cl 0.38309 0.89147 0.88265 1.00000
  Cl7 Cl 0.61691 0.39147 0.61735 1.00000
  Cl8 Cl 0.11691 0.10853 0.38265 1.00000
  Cl9 Cl 0.11735 0.88309 0.60853 1.00000
  Cl10 Cl 0.88265 0.38309 0.89147 1.00000
  Cl11 Cl 0.61735 0.61691 0.39147 1.00000
  Cl12 Cl 0.38265 0.11691 0.10853 1.00000
  Cl13 Cl 0.36735 0.35853 0.86691 1.00000
  Cl14 Cl 0.13265 0.64147 0.36691 1.00000
  Cl15 Cl 0.86735 0.14147 0.13309 1.00000
  Cl16 Cl 0.63265 0.85853 0.63309 1.00000
  Cl17 Cl 0.85853 0.63309 0.63265 1.00000
  Cl18 Cl 0.14147 0.13309 0.86735 1.00000
  Cl19 Cl 0.64147 0.36691 0.13265 1.00000
  Cl20 Cl 0.35853 0.86691 0.36735 1.00000
  Cl21 Cl 0.13309 0.86735 0.14147 1.00000
  Cl22 Cl 0.63309 0.63265 0.85853 1.00000
  Cl23 Cl 0.86691 0.36735 0.35853 1.00000
  Cl24 Cl 0.36691 0.13265 0.64147 1.00000

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