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La6NiRh2Br3

Alexandria ALEX

Alex-ID: agm040405237 · Space group: C2/m (#12)

Basic Information

Formula
La6NiRh2Br3
Alex-ID
agm040405237
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.10
ų
Cell a
7.2393
Å
Cell b
7.2393
Å
Cell c
8.2956
Å
α angle
81.63
°
β angle
98.37
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6NiRh2Br3
La
6.00 · 50.0%
Ni
1.00 · 8.3%
Rh
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.0849
eV/atom
Corrected total energy
-68.0885
eV
Raw total energy
-68.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

La3NiBr3 La2RhBr La3Ni4 La

Computed at

2025-03-29 18:06:20

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: agm040405237).

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 agm040405237
data_agm040405237
_cell_length_a     7.23928
_cell_length_b     7.23928
_cell_length_c     8.29557
_cell_angle_alpha  81.63118
_cell_angle_beta   98.36882
_cell_angle_gamma  59.97727
_cell_volume       360.10425
_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
  La1 La 0.39705 0.93480 0.69544 1.00000
  La2 La 0.26637 0.73363 0.30480 1.00000
  La3 La 0.60295 0.06520 0.30456 1.00000
  La4 La 0.06520 0.60295 0.69544 1.00000
  La5 La 0.73363 0.26637 0.69520 1.00000
  La6 La 0.93480 0.39705 0.30456 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33329 0.33329 0.50000 1.00000
  Rh2 Rh 0.66671 0.66671 0.50000 1.00000
  Br1 Br 0.16630 0.16630 0.00000 1.00000
  Br2 Br 0.83370 0.83370 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
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