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Ba5RhBr3

Alexandria ALEX

Alex-ID: agm072372282 · Space group: Cm (#8)

Basic Information

Formula
Ba5RhBr3
Alex-ID
agm072372282
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
380.60
ų
Cell a
4.5156
Å
Cell b
8.7972
Å
Cell c
10.3892
Å
α angle
98.23
°
β angle
102.55
°
γ angle
104.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5RhBr3
Ba
5.00 · 55.6%
Rh
1.00 · 11.1%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-1.1374
eV/atom
Corrected total energy
-32.2208
eV
Raw total energy
-32.2208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1068
eV
DOS at Fermi level
6.9589
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_919_spg8

Decomposition

Ba3RhBr2 Ba4Rh BaBr2

Computed at

2024-09-25 21:01:58.882667

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: agm072372282).

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 agm072372282
data_agm072372282
_cell_length_a     4.51564
_cell_length_b     8.79720
_cell_length_c     10.38915
_cell_angle_alpha  98.22610
_cell_angle_beta   102.54956
_cell_angle_gamma  104.87727
_cell_volume       380.59524
_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 0.61057 0.58263 0.52809 1.00000
  Ba2 Ba 0.17581 0.94860 0.29218 1.00000
  Ba3 Ba 0.96805 0.09931 0.72478 1.00000
  Ba4 Ba 0.40089 0.77047 0.91971 1.00000
  Ba5 Ba 0.74002 0.27777 0.09100 1.00000
  Rh1 Rh 0.07240 0.02193 0.01119 1.00000
  Br1 Br 0.90086 0.26782 0.42413 1.00000
  Br2 Br 0.66372 0.41670 0.79928 1.00000
  Br3 Br 0.46766 0.61475 0.20963 1.00000
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