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Rh3Cl5

Alexandria ALEX

Alex-ID: agm005493439 · Space group: Cmmm (#65)

Basic Information

Formula
Rh3Cl5
Alex-ID
agm005493439
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.44
ų
Cell a
7.2468
Å
Cell b
7.2468
Å
Cell c
3.3521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh3Cl5
Rh
3.00 · 37.5%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.7461
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-29.4761
eV
Raw total energy
-29.4761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.6290
Total magnetisation
-1.5112
μB

Additional Information

Prototype ID

A3B5_136_spg65

Decomposition

RhCl3 Rh

Computed at

2023-03-18 18:15:49.241890

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: agm005493439).

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 agm005493439
data_agm005493439
_cell_length_a     7.24681
_cell_length_b     7.24681
_cell_length_c     3.35207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.57599
_cell_volume       157.43810
_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 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.67922 0.32078 0.50000 1.00000
  Rh3 Rh 0.32078 0.67922 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.28829 0.28829 0.50000 1.00000
  Cl5 Cl 0.71171 0.71171 0.50000 1.00000
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