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BaRhCl5

Alexandria ALEX

Alex-ID: agm005755658 · Space group: C2/c (#15)

Basic Information

Formula
BaRhCl5
Alex-ID
agm005755658
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
417.03
ų
Cell a
7.6995
Å
Cell b
7.6995
Å
Cell c
10.0713
Å
α angle
80.05
°
β angle
119.48
°
γ angle
125.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRhCl5
Ba
2.00 · 14.3%
Rh
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-1.7732
eV/atom
Corrected total energy
-55.9124
eV
Raw total energy
-55.9124
eV

Electronic Structure

Indirect band gap
0.3884
eV
Direct band gap
0.3884
eV
DOS at Fermi level
1.3248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

RhCl3 BaCl2

Computed at

2023-07-14 00:50:09.843426

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: agm005755658).

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 agm005755658
data_agm005755658
_cell_length_a     7.69949
_cell_length_b     7.69949
_cell_length_c     10.07132
_cell_angle_alpha  80.04891
_cell_angle_beta   119.47861
_cell_angle_gamma  125.61608
_cell_volume       417.03262
_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
  Ba1 Ba 0.76735 0.51735 0.25000 1.00000
  Ba2 Ba 0.23265 0.48265 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.71548 0.88549 0.08528 1.00000
  Cl2 Cl 0.17198 0.88141 0.54272 1.00000
  Cl3 Cl 0.69979 0.36980 0.58528 1.00000
  Cl4 Cl 0.32826 0.07826 0.25000 1.00000
  Cl5 Cl 0.83869 0.62926 0.95728 1.00000
  Cl6 Cl 0.16131 0.37074 0.04272 1.00000
  Cl7 Cl 0.67174 0.92174 0.75000 1.00000
  Cl8 Cl 0.30021 0.63020 0.41472 1.00000
  Cl9 Cl 0.82802 0.11859 0.45728 1.00000
  Cl10 Cl 0.28452 0.11451 0.91472 1.00000
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