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BaBRh2

Alexandria ALEX

Alex-ID: agm002256249 · Space group: P6_422 (#181)

Basic Information

Formula
BaBRh2
Alex-ID
agm002256249
Elements
3
Sites
12
Space group
P6_422 (#181)
Crystal system
hexagonal
Volume
218.80
ų
Cell a
5.7795
Å
Cell b
5.7796
Å
Cell c
7.5636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBRh2
B
3.00 · 25.0%
Rh
6.00 · 50.0%
Ba
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2395
eV/atom
Formation energy
-0.1223
eV/atom
Corrected total energy
-71.3766
eV
Raw total energy
-71.3766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_436_spg180

Decomposition

Ba3(B3Rh4)2 Ba2(B2Rh3)3 BaRh

Computed at

2019-01-04 17:54:50

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: agm002256249).

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 agm002256249
data_agm002256249
_cell_length_a     5.77955
_cell_length_b     5.77960
_cell_length_c     7.56356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00253
_cell_volume       218.79515
_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
  B1 B 0.00000 0.50000 0.50002 1.00000
  B2 B 0.50000 0.00000 0.16663 1.00000
  B3 B 0.50000 0.50000 0.83336 1.00000
  Rh1 Rh 0.70467 0.85232 0.00001 1.00000
  Rh2 Rh 0.85228 0.70460 0.66664 1.00000
  Rh3 Rh 0.14772 0.85229 0.33335 1.00000
  Rh4 Rh 0.14772 0.29540 0.66664 1.00000
  Rh5 Rh 0.85228 0.14771 0.33335 1.00000
  Rh6 Rh 0.29533 0.14768 0.00001 1.00000
  Ba1 Ba 0.50000 0.00000 0.66667 1.00000
  Ba2 Ba 0.00000 0.50000 0.99999 1.00000
  Ba3 Ba 0.50000 0.50000 0.33334 1.00000
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