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RbBH6Pd

Alexandria ALEX

Alex-ID: agm005097883 · Space group: P1 (#1)

Basic Information

Formula
RbBH6Pd
Alex-ID
agm005097883
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.01
ų
Cell a
4.3314
Å
Cell b
5.9546
Å
Cell c
4.7442
Å
α angle
85.65
°
β angle
88.76
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBH6Pd
Rb
1.00 · 11.1%
B
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.2153
eV/atom
Corrected total energy
-34.2137
eV
Raw total energy
-34.2137
eV

Electronic Structure

Indirect band gap
2.3841
eV
Direct band gap
2.6469
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_392_spg1

Decomposition

H4Pd RbBH4 HPd

Computed at

2022-12-15 13:16:30.846707

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: agm005097883).

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 agm005097883
data_agm005097883
_cell_length_a     4.33141
_cell_length_b     5.95464
_cell_length_c     4.74422
_cell_angle_alpha  85.65368
_cell_angle_beta   88.75848
_cell_angle_gamma  75.28595
_cell_volume       118.00928
_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
  Rb1 Rb 0.04134 0.00316 0.06566 1.00000
  B1 B 0.35989 0.37303 0.41856 1.00000
  H1 H 0.10039 0.34815 0.53302 1.00000
  H2 H 0.47651 0.80748 0.63158 1.00000
  H3 H 0.52548 0.37964 0.63477 1.00000
  H4 H 0.93285 0.79014 0.59327 1.00000
  H5 H 0.34034 0.52347 0.22782 1.00000
  H6 H 0.46713 0.18025 0.33344 1.00000
  Pd1 Pd 0.75583 0.59474 0.56178 1.00000
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