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Pa6BPd8

Alexandria ALEX

Alex-ID: agm072279150 · Space group: P-1 (#2)

Basic Information

Formula
Pa6BPd8
Alex-ID
agm072279150
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
293.05
ų
Cell a
5.6506
Å
Cell b
7.6733
Å
Cell c
8.3575
Å
α angle
110.77
°
β angle
111.04
°
γ angle
101.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6BPd8
Pa
6.00 · 40.0%
B
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.5013
eV/atom
Corrected total energy
-112.7313
eV
Raw total energy
-112.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.2744
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB6C8_68_spg148

Decomposition

PaB2 Pa PaPd3

Computed at

2024-10-11 07:37:33.265814

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: agm072279150).

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 agm072279150
data_agm072279150
_cell_length_a     5.65057
_cell_length_b     7.67330
_cell_length_c     8.35749
_cell_angle_alpha  110.76570
_cell_angle_beta   111.04293
_cell_angle_gamma  101.57723
_cell_volume       293.04638
_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
  Pa1 Pa 0.22635 0.23005 0.89545 1.00000
  Pa2 Pa 0.30367 0.11426 0.45615 1.00000
  Pa3 Pa 0.02614 0.67195 0.78332 1.00000
  Pa4 Pa 0.77365 0.76995 0.10455 1.00000
  Pa5 Pa 0.69633 0.88574 0.54385 1.00000
  Pa6 Pa 0.97386 0.32805 0.21668 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.43750 0.02696 0.15234 1.00000
  Pd2 Pd 0.56250 0.97304 0.84766 1.00000
  Pd3 Pd 0.26610 0.64762 0.15241 1.00000
  Pd4 Pd 0.10980 0.75149 0.47905 1.00000
  Pd5 Pd 0.57877 0.45626 0.33908 1.00000
  Pd6 Pd 0.73390 0.35238 0.84759 1.00000
  Pd7 Pd 0.89020 0.24851 0.52095 1.00000
  Pd8 Pd 0.42123 0.54374 0.66092 1.00000
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