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BH7Pd2

Alexandria ALEX

Alex-ID: agm006197856 · Space group: P1 (#1)

Basic Information

Formula
BH7Pd2
Alex-ID
agm006197856
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.83
ų
Cell a
3.5099
Å
Cell b
6.2965
Å
Cell c
5.4045
Å
α angle
90.74
°
β angle
80.29
°
γ angle
129.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH7Pd2
H
7.00 · 70.0%
B
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-39.2993
eV
Raw total energy
-39.2993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1939
eV
DOS at Fermi level
0.9587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_819_spg1

Decomposition

B2H5 BH9 HPd

Computed at

2023-10-20 09:32:54

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: agm006197856).

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 agm006197856
data_agm006197856
_cell_length_a     3.50989
_cell_length_b     6.29647
_cell_length_c     5.40446
_cell_angle_alpha  90.73683
_cell_angle_beta   80.28627
_cell_angle_gamma  129.72545
_cell_volume       89.83153
_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
  H1 H 0.66611 0.44014 0.30586 1.00000
  H2 H 0.89174 0.80420 0.66260 1.00000
  H3 H 0.43895 0.66719 0.14805 1.00000
  H4 H 0.10685 0.33777 0.13018 1.00000
  H5 H 0.74900 0.03944 0.46486 1.00000
  H6 H 0.65358 0.04828 0.85187 1.00000
  H7 H 0.83688 0.47385 0.92181 1.00000
  B1 B 0.97173 0.48423 0.12662 1.00000
  Pd1 Pd 0.34779 0.77644 0.68757 1.00000
  Pd2 Pd 0.56976 0.98585 0.16875 1.00000
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