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Rh2Cl

Alexandria ALEX

Alex-ID: agm005442459 · Space group: Cmcm (#63)

Basic Information

Formula
Rh2Cl
Alex-ID
agm005442459
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.70
ų
Cell a
8.1544
Å
Cell b
8.1544
Å
Cell c
3.5648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2Cl
Rh
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6705
eV/atom
Formation energy
0.1958
eV/atom
Corrected total energy
-30.7389
eV
Raw total energy
-30.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.5047
Total magnetisation
0.1281
μB

Additional Information

Prototype ID

AB2_2299_spg63

Decomposition

RhCl3 Rh

Computed at

2023-03-20 14:02:33.277302

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: agm005442459).

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 agm005442459
data_agm005442459
_cell_length_a     8.15436
_cell_length_b     8.15436
_cell_length_c     3.56475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.07559
_cell_volume       135.70036
_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 0.32112 0.67888 0.75000 1.00000
  Rh2 Rh 0.67888 0.32112 0.25000 1.00000
  Rh3 Rh 0.78916 0.21084 0.75000 1.00000
  Rh4 Rh 0.21084 0.78916 0.25000 1.00000
  Cl1 Cl 0.10082 0.89918 0.75000 1.00000
  Cl2 Cl 0.89918 0.10082 0.25000 1.00000
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