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Ba2H6Rh2Pb

Alexandria ALEX

Alex-ID: agm006608928 · Space group: P-1 (#2)

Basic Information

Formula
Ba2H6Rh2Pb
Alex-ID
agm006608928
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
173.49
ų
Cell a
5.2063
Å
Cell b
5.4064
Å
Cell c
7.0869
Å
α angle
101.39
°
β angle
107.79
°
γ angle
106.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2H6Rh2Pb
Ba
2.00 · 18.2%
H
6.00 · 54.5%
Rh
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
-0.3655
eV/atom
Corrected total energy
-45.7157
eV
Raw total energy
-45.7157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
3.7530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_28_spg2

Decomposition

Ba(Rh2Pb3)2 Ba3(H6Rh)2 Ba2H6Rh Rh

Computed at

2024-02-28 17:13:02.333893

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: agm006608928).

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 agm006608928
data_agm006608928
_cell_length_a     5.20633
_cell_length_b     5.40636
_cell_length_c     7.08689
_cell_angle_alpha  101.38560
_cell_angle_beta   107.78873
_cell_angle_gamma  106.18263
_cell_volume       173.48767
_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 0.49003 0.75939 0.22772 1.00000
  Ba2 Ba 0.50997 0.24061 0.77228 1.00000
  H1 H 0.88350 0.05823 0.61501 1.00000
  H2 H 0.10941 0.21866 0.98890 1.00000
  H3 H 0.54109 0.70176 0.63170 1.00000
  H4 H 0.89059 0.78134 0.01110 1.00000
  H5 H 0.45891 0.29824 0.36830 1.00000
  H6 H 0.11650 0.94177 0.38499 1.00000
  Rh1 Rh 0.88112 0.88715 0.78789 1.00000
  Rh2 Rh 0.11888 0.11285 0.21211 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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