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Ba(H2Rh)6

Alexandria ALEX

Alex-ID: agm007346984 · Space group: R-3 (#148)

Basic Information

Formula
Ba(H2Rh)6
Alex-ID
agm007346984
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
189.07
ų
Cell a
6.1490
Å
Cell b
6.1490
Å
Cell c
6.1490
Å
α angle
107.83
°
β angle
107.83
°
γ angle
107.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H2Rh)6
Ba
1.00 · 5.3%
H
12.00 · 63.2%
Rh
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-87.9410
eV
Raw total energy
-87.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
7.5511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

H8Rh3 Ba(H3Rh)2 Rh

Computed at

2024-02-08 04:43:12

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: agm007346984).

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 agm007346984
data_agm007346984
_cell_length_a     6.14896
_cell_length_b     6.14896
_cell_length_c     6.14896
_cell_angle_alpha  107.82976
_cell_angle_beta   107.82976
_cell_angle_gamma  107.82976
_cell_volume       189.06656
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.51712 0.86553 0.59457 1.00000
  H2 H 0.86553 0.59457 0.51712 1.00000
  H3 H 0.59457 0.51712 0.86553 1.00000
  H4 H 0.48288 0.13447 0.40543 1.00000
  H5 H 0.13447 0.40543 0.48288 1.00000
  H6 H 0.40543 0.48288 0.13447 1.00000
  H7 H 0.73259 0.91024 0.28265 1.00000
  H8 H 0.71735 0.26741 0.08976 1.00000
  H9 H 0.08976 0.71735 0.26741 1.00000
  H10 H 0.26741 0.08976 0.71735 1.00000
  H11 H 0.28265 0.73259 0.91024 1.00000
  H12 H 0.91024 0.28265 0.73259 1.00000
  Rh1 Rh 0.19253 0.73638 0.58790 1.00000
  Rh2 Rh 0.26362 0.41210 0.80747 1.00000
  Rh3 Rh 0.41210 0.80747 0.26362 1.00000
  Rh4 Rh 0.80747 0.26362 0.41210 1.00000
  Rh5 Rh 0.73638 0.58790 0.19253 1.00000
  Rh6 Rh 0.58790 0.19253 0.73638 1.00000
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