Navigation

HEAS Data Platform · Materials Science Database

Ba2RhBr

Alexandria ALEX

Alex-ID: agm005652144 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2RhBr
Alex-ID
agm005652144
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
276.33
ų
Cell a
4.6434
Å
Cell b
10.4653
Å
Cell c
9.3239
Å
α angle
37.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2RhBr
Ba
4.00 · 50.0%
Rh
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.9316
eV/atom
Corrected total energy
-33.1923
eV
Raw total energy
-33.1923
eV

Electronic Structure

Indirect band gap
0.0109
eV
Direct band gap
0.2610
eV
DOS at Fermi level
3.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2650_spg11

Decomposition

Ba3RhBr2 Ba4Rh Ba2Rh2Br

Computed at

2023-07-11 21:26:56.719591

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: agm005652144).

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 agm005652144
data_agm005652144
_cell_length_a     4.64338
_cell_length_b     10.46532
_cell_length_c     9.32385
_cell_angle_alpha  37.58106
_cell_angle_beta   89.99760
_cell_angle_gamma  89.99739
_cell_volume       276.33010
_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 0.03831 0.92294 0.61553 1.00000
  Ba2 Ba 0.53829 0.43556 0.24483 1.00000
  Ba3 Ba 0.03827 0.81153 0.14861 1.00000
  Ba4 Ba 0.53825 0.32415 0.77791 1.00000
  Rh1 Rh 0.03828 0.26749 0.59943 1.00000
  Rh2 Rh 0.53828 0.97959 0.79401 1.00000
  Br1 Br 0.03829 0.38902 0.00965 1.00000
  Br2 Br 0.53828 0.85807 0.38379 1.00000
Get direct link