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BPd2F6

Alexandria ALEX

Alex-ID: agm097411978 · Space group: P1 (#1)

Basic Information

Formula
BPd2F6
Alex-ID
agm097411978
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.52
ų
Cell a
4.6763
Å
Cell b
4.1405
Å
Cell c
7.4180
Å
α angle
103.60
°
β angle
98.98
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BPd2F6
B
1.00 · 11.1%
Pd
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-2.0008
eV/atom
Corrected total energy
-43.5932
eV
Raw total energy
-43.5932
eV

Electronic Structure

Indirect band gap
0.1452
eV
Direct band gap
0.1653
eV
DOS at Fermi level
2.7418
Total magnetisation
1.0296
μB

Additional Information

Prototype ID

AB2C6_2141_spg1

Decomposition

PdF2 Pd BF3

Computed at

2025-04-08 12:00:10

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: agm097411978).

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 agm097411978
data_agm097411978
_cell_length_a     4.67626
_cell_length_b     4.14051
_cell_length_c     7.41802
_cell_angle_alpha  103.59645
_cell_angle_beta   98.98261
_cell_angle_gamma  107.02480
_cell_volume       129.51624
_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 0.50015 0.43056 0.26388 1.00000
  Pd1 Pd 0.79336 0.26385 0.83224 1.00000
  Pd2 Pd 0.03777 0.25695 0.55064 1.00000
  F1 F 0.57216 0.25666 0.10120 1.00000
  F2 F 0.73642 0.49101 0.43802 1.00000
  F3 F 0.21215 0.22017 0.28441 1.00000
  F4 F 0.83240 0.78734 0.85854 1.00000
  F5 F 0.49517 0.75845 0.26159 1.00000
  F6 F 0.32042 0.03500 0.65949 1.00000
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