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Rh3Cl5

Alexandria ALEX

Alex-ID: agm005519081 · Space group: Cm (#8)

Basic Information

Formula
Rh3Cl5
Alex-ID
agm005519081
Elements
2
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
363.82
ų
Cell a
7.4535
Å
Cell b
7.4802
Å
Cell c
8.4625
Å
α angle
85.07
°
β angle
84.95
°
γ angle
128.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh3Cl5
Rh
6.00 · 37.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.4035
eV/atom
Formation energy
-0.4867
eV/atom
Corrected total energy
-64.4338
eV
Raw total energy
-64.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
8.2037
Total magnetisation
3.9355
μB

Additional Information

Prototype ID

A3B5_167_spg8

Decomposition

RhCl3 Rh

Computed at

2023-08-20 15:28:11

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: agm005519081).

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 agm005519081
data_agm005519081
_cell_length_a     7.45353
_cell_length_b     7.48024
_cell_length_c     8.46251
_cell_angle_alpha  85.06813
_cell_angle_beta   84.94715
_cell_angle_gamma  128.11001
_cell_volume       363.82343
_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 0.27139 0.26391 0.95840 1.00000
  Rh2 Rh 0.76419 0.77179 0.95750 1.00000
  Rh3 Rh 0.20556 0.70606 0.14741 1.00000
  Rh4 Rh 0.89455 0.39382 0.71358 1.00000
  Rh5 Rh 0.56521 0.87176 0.39569 1.00000
  Rh6 Rh 0.36945 0.06303 0.39689 1.00000
  Cl1 Cl 0.27806 0.77782 0.61156 1.00000
  Cl2 Cl 0.74686 0.24694 0.46290 1.00000
  Cl3 Cl 0.04226 0.18866 0.74891 1.00000
  Cl4 Cl 0.01821 0.78501 0.32996 1.00000
  Cl5 Cl 0.52046 0.32395 0.14774 1.00000
  Cl6 Cl 0.38627 0.64309 0.94872 1.00000
  Cl7 Cl 0.28675 0.52130 0.32913 1.00000
  Cl8 Cl 0.68668 0.53871 0.75097 1.00000
  Cl9 Cl 0.14465 0.88787 0.94873 1.00000
  Cl10 Cl 0.82612 0.02293 0.14525 1.00000
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