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Rh5Cl3

Alexandria ALEX

Alex-ID: agm005520182 · Space group: Immm (#71)

Basic Information

Formula
Rh5Cl3
Alex-ID
agm005520182
Elements
2
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.11
ų
Cell a
7.8682
Å
Cell b
7.8553
Å
Cell c
7.8618
Å
α angle
75.70
°
β angle
121.64
°
γ angle
136.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh5Cl3
Rh
10.00 · 62.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4455
eV/atom
Formation energy
-0.0886
eV/atom
Corrected total energy
-82.4558
eV
Raw total energy
-82.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
16.4812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_525_spg71

Decomposition

RhCl3 Rh

Computed at

2023-08-16 18:03:15

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: agm005520182).

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 agm005520182
data_agm005520182
_cell_length_a     7.86824
_cell_length_b     7.85534
_cell_length_c     7.86175
_cell_angle_alpha  75.69696
_cell_angle_beta   121.64294
_cell_angle_gamma  136.19661
_cell_volume       279.11216
_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
  Rh1 Rh 0.70351 0.20397 0.50024 1.00000
  Rh2 Rh 0.29650 0.79604 0.49891 1.00000
  Rh3 Rh 0.82006 0.99888 0.82072 1.00000
  Rh4 Rh 0.17987 0.00104 0.17845 1.00000
  Rh5 Rh 0.75220 0.50070 0.25103 1.00000
  Rh6 Rh 0.24786 0.49935 0.74813 1.00000
  Rh7 Rh 0.50102 0.81278 0.31119 1.00000
  Rh8 Rh 0.49907 0.18732 0.68795 1.00000
  Rh9 Rh 0.00089 0.65646 0.65531 1.00000
  Rh10 Rh 0.99909 0.34351 0.34387 1.00000
  Cl1 Cl 0.50034 0.37868 0.87812 1.00000
  Cl2 Cl 0.49969 0.62136 0.12104 1.00000
  Cl3 Cl 0.20111 0.81462 0.01542 1.00000
  Cl4 Cl 0.79892 0.18542 0.98371 1.00000
  Cl5 Cl 0.20118 0.18530 0.38623 1.00000
  Cl6 Cl 0.79881 0.81468 0.61292 1.00000
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