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Ba8Rh3Cl4

Alexandria ALEX

Alex-ID: agm005706408 · Space group: R-3m (#166)

Basic Information

Formula
Ba8Rh3Cl4
Alex-ID
agm005706408
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
598.53
ų
Cell a
9.1396
Å
Cell b
9.1396
Å
Cell c
9.8132
Å
α angle
62.25
°
β angle
62.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Rh3Cl4
Ba
8.00 · 53.3%
Rh
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-1.2377
eV/atom
Corrected total energy
-61.0166
eV
Raw total energy
-61.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0227
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ba3Rh Ba2Rh2Cl BaCl2

Computed at

2023-06-29 18:07:47.998007

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: agm005706408).

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 agm005706408
data_agm005706408
_cell_length_a     9.13961
_cell_length_b     9.13961
_cell_length_c     9.81324
_cell_angle_alpha  62.24580
_cell_angle_beta   62.24580
_cell_angle_gamma  60.00000
_cell_volume       598.53464
_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 0.23605 0.23605 0.29184 1.00000
  Ba2 Ba 0.22055 0.74381 0.29184 1.00000
  Ba3 Ba 0.74381 0.74381 0.29183 1.00000
  Ba4 Ba 0.74381 0.22055 0.29184 1.00000
  Ba5 Ba 0.76395 0.76395 0.70816 1.00000
  Ba6 Ba 0.77945 0.25619 0.70816 1.00000
  Ba7 Ba 0.25619 0.25619 0.70817 1.00000
  Ba8 Ba 0.25619 0.77945 0.70816 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.36084 0.36084 0.91747 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
  Cl4 Cl 0.63916 0.63916 0.08253 1.00000
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