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RhCl

Alexandria ALEX

Alex-ID: agm004447348 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
RhCl
Alex-ID
agm004447348
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
326.48
ų
Cell a
7.6946
Å
Cell b
4.6463
Å
Cell c
9.1321
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhCl
Rh
8.00 · 50.0%
Cl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4900
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-72.3965
eV
Raw total energy
-72.3965
eV

Electronic Structure

Indirect band gap
0.0574
eV
Direct band gap
0.1629
eV
DOS at Fermi level
8.7129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2521_spg19

Decomposition

RhCl3 Rh

Computed at

2022-05-29 19:03:11.478121

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: agm004447348).

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 agm004447348
data_agm004447348
_cell_length_a     7.69458
_cell_length_b     4.64625
_cell_length_c     9.13207
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.48011
_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 0.61784 0.69512 0.45824 1.00000
  Rh2 Rh 0.11784 0.80488 0.54176 1.00000
  Rh3 Rh 0.38216 0.19512 0.04176 1.00000
  Rh4 Rh 0.88216 0.30488 0.95824 1.00000
  Rh5 Rh 0.52425 0.20700 0.30577 1.00000
  Rh6 Rh 0.02425 0.29300 0.69423 1.00000
  Rh7 Rh 0.47575 0.70700 0.19423 1.00000
  Rh8 Rh 0.97575 0.79300 0.80577 1.00000
  Cl1 Cl 0.36652 0.52575 0.57295 1.00000
  Cl2 Cl 0.86652 0.97425 0.42705 1.00000
  Cl3 Cl 0.63348 0.02575 0.92705 1.00000
  Cl4 Cl 0.13348 0.47425 0.07295 1.00000
  Cl5 Cl 0.25154 0.96396 0.31996 1.00000
  Cl6 Cl 0.75154 0.53604 0.68004 1.00000
  Cl7 Cl 0.74846 0.46396 0.18004 1.00000
  Cl8 Cl 0.24846 0.03604 0.81996 1.00000
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