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Ba6Rh2Cl

Alexandria ALEX

Alex-ID: agm005641307 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Rh2Cl
Alex-ID
agm005641307
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.64
ų
Cell a
4.5808
Å
Cell b
7.9308
Å
Cell c
12.9156
Å
α angle
112.54
°
β angle
90.00
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Rh2Cl
Ba
6.00 · 66.7%
Rh
2.00 · 22.2%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.6112
eV/atom
Corrected total energy
-32.9939
eV
Raw total energy
-32.9939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6258
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

Ba3Rh Ba2Rh2Cl BaCl2

Computed at

2023-07-06 20:35:33.323581

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: agm005641307).

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 agm005641307
data_agm005641307
_cell_length_a     4.58083
_cell_length_b     7.93083
_cell_length_c     12.91561
_cell_angle_alpha  112.54183
_cell_angle_beta   90.00000
_cell_angle_gamma  106.78605
_cell_volume       411.64182
_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 0.01642 0.03284 0.76312 1.00000
  Ba2 Ba 0.67744 0.35489 0.07999 1.00000
  Ba3 Ba 0.32256 0.64511 0.92001 1.00000
  Ba4 Ba 0.67149 0.34298 0.60251 1.00000
  Ba5 Ba 0.32851 0.65702 0.39749 1.00000
  Ba6 Ba 0.98358 0.96716 0.23688 1.00000
  Rh1 Rh 0.66609 0.33219 0.82068 1.00000
  Rh2 Rh 0.33391 0.66781 0.17932 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
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