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BPd4F12

Alexandria ALEX

Alex-ID: agm099486294 · Space group: P1 (#1)

Basic Information

Formula
BPd4F12
Alex-ID
agm099486294
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.94
ų
Cell a
3.9837
Å
Cell b
7.5555
Å
Cell c
9.0318
Å
α angle
94.67
°
β angle
78.94
°
γ angle
80.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPd4F12
B
1.00 · 5.9%
Pd
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-1.7970
eV/atom
Corrected total energy
-75.0449
eV
Raw total energy
-75.0449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.0102
Total magnetisation
1.4722
μB

Additional Information

Prototype ID

AB4C12_877_spg1

Decomposition

PdF2 PdF3 BF3

Computed at

2025-04-21 20:29:47

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: agm099486294).

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 agm099486294
data_agm099486294
_cell_length_a     3.98370
_cell_length_b     7.55552
_cell_length_c     9.03181
_cell_angle_alpha  94.67495
_cell_angle_beta   78.94149
_cell_angle_gamma  80.05309
_cell_volume       260.93536
_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
  B1 B 0.39814 0.74341 0.21008 1.00000
  Pd1 Pd 0.31500 0.84210 0.88342 1.00000
  Pd2 Pd 0.13502 0.17303 0.03661 1.00000
  Pd3 Pd 0.47209 0.11289 0.51164 1.00000
  Pd4 Pd 0.50695 0.60389 0.50939 1.00000
  F1 F 0.32057 0.65695 0.07609 1.00000
  F2 F 0.62593 0.21815 0.02550 1.00000
  F3 F 0.57529 0.85555 0.56317 1.00000
  F4 F 0.35081 0.37124 0.47418 1.00000
  F5 F 0.58812 0.87539 0.16912 1.00000
  F6 F 0.61156 0.59872 0.27288 1.00000
  F7 F 0.83226 0.83554 0.84951 1.00000
  F8 F 0.43934 0.59285 0.73017 1.00000
  F9 F 0.10599 0.80930 0.32253 1.00000
  F10 F 0.01733 0.21634 0.25265 1.00000
  F11 F 0.94713 0.13088 0.55235 1.00000
  F12 F 0.25847 0.11378 0.81072 1.00000
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