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Ba6AsRh2Br3

Alexandria ALEX

Alex-ID: agm004597481 · Space group: C2/m (#12)

Basic Information

Formula
Ba6AsRh2Br3
Alex-ID
agm004597481
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.61
ų
Cell a
8.0237
Å
Cell b
8.0237
Å
Cell c
8.4800
Å
α angle
99.09
°
β angle
99.09
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AsRh2Br3
Ba
6.00 · 50.0%
As
1.00 · 8.3%
Rh
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.1665
eV/atom
Corrected total energy
-49.9059
eV
Raw total energy
-49.9059
eV

Electronic Structure

Indirect band gap
1.0320
eV
Direct band gap
1.0326
eV
DOS at Fermi level
-0.0257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba4Rh Ba6As2RhBr3 Ba2Rh2Br Ba3RhBr2

Computed at

2022-06-26 11:29:10.080033

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: agm004597481).

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 agm004597481
data_agm004597481
_cell_length_a     8.02370
_cell_length_b     8.02370
_cell_length_c     8.47998
_cell_angle_alpha  99.09203
_cell_angle_beta   99.09203
_cell_angle_gamma  119.99122
_cell_volume       448.60980
_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 0.93029 0.58662 0.79093 1.00000
  Ba2 Ba 0.72642 0.72642 0.20954 1.00000
  Ba3 Ba 0.06971 0.41338 0.20907 1.00000
  Ba4 Ba 0.58662 0.93029 0.79093 1.00000
  Ba5 Ba 0.27358 0.27358 0.79046 1.00000
  Ba6 Ba 0.41338 0.06971 0.20907 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33338 0.66662 0.00000 1.00000
  Rh2 Rh 0.66662 0.33338 0.00000 1.00000
  Br1 Br 0.16555 0.83445 0.50000 1.00000
  Br2 Br 0.83445 0.16555 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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