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BaBi(H3Rh)2

Alexandria ALEX

Alex-ID: agm004946751 · Space group: C2/c (#15)

Basic Information

Formula
BaBi(H3Rh)2
Alex-ID
agm004946751
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.95
ų
Cell a
7.6553
Å
Cell b
7.6553
Å
Cell c
4.8980
Å
α angle
92.87
°
β angle
92.87
°
γ angle
116.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi(H3Rh)2
Ba
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.3607
eV/atom
Corrected total energy
-87.1048
eV
Raw total energy
-87.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1489
eV
DOS at Fermi level
4.3671
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D6_1052_spg15

Decomposition

Ba(H3Rh)2 Bi2Rh BiH9 Ba3(H6Rh)2

Computed at

2023-01-11 14:53:50.367291

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: agm004946751).

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 agm004946751
data_agm004946751
_cell_length_a     7.65527
_cell_length_b     7.65527
_cell_length_c     4.89801
_cell_angle_alpha  92.86638
_cell_angle_beta   92.86638
_cell_angle_gamma  116.39651
_cell_volume       255.95172
_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 0.15730 0.84270 0.25000 1.00000
  Ba2 Ba 0.84270 0.15730 0.75000 1.00000
  Bi1 Bi 0.61832 0.38168 0.25000 1.00000
  Bi2 Bi 0.38168 0.61832 0.75000 1.00000
  H1 H 0.00587 0.26328 0.28571 1.00000
  H2 H 0.73672 0.99413 0.21429 1.00000
  H3 H 0.99413 0.73672 0.71429 1.00000
  H4 H 0.26328 0.00587 0.78571 1.00000
  H5 H 0.19607 0.21238 0.98439 1.00000
  H6 H 0.78762 0.80393 0.51561 1.00000
  H7 H 0.80393 0.78762 0.01561 1.00000
  H8 H 0.21238 0.19607 0.48439 1.00000
  H9 H 0.13230 0.49029 0.09033 1.00000
  H10 H 0.50971 0.86770 0.40967 1.00000
  H11 H 0.86770 0.50971 0.90967 1.00000
  H12 H 0.49029 0.13230 0.59033 1.00000
  Rh1 Rh 0.38144 0.23858 0.76297 1.00000
  Rh2 Rh 0.76142 0.61856 0.73703 1.00000
  Rh3 Rh 0.61856 0.76142 0.23703 1.00000
  Rh4 Rh 0.23858 0.38144 0.26297 1.00000
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