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PdBrF2

Alexandria ALEX

Alex-ID: agm080332809 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
PdBrF2
Alex-ID
agm080332809
Elements
3
Sites
24
Space group
Im-3 (#204)
Crystal system
cubic
Volume
532.70
ų
Cell a
8.8451
Å
Cell b
8.8451
Å
Cell c
8.8451
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdBrF2
Pd
6.00 · 25.0%
Br
6.00 · 25.0%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.1497
eV/atom
Corrected total energy
-85.8339
eV
Raw total energy
-85.8338
eV

Electronic Structure

Indirect band gap
0.0150
eV
Direct band gap
0.0150
eV
DOS at Fermi level
13.0790
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2_11064_spg229

Decomposition

PdF3 PdBr2F

Computed at

2025-02-25 07:12:23

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: agm080332809).

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 agm080332809
data_agm080332809
_cell_length_a     8.84507
_cell_length_b     8.84507
_cell_length_c     8.84507
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       532.69874
_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
  Pd1 Pd 0.33942 0.83942 0.50000 1.00000
  Pd2 Pd 0.66058 0.16058 0.50000 1.00000
  Pd3 Pd 0.50000 0.33942 0.83942 1.00000
  Pd4 Pd 0.50000 0.66058 0.16058 1.00000
  Pd5 Pd 0.83942 0.50000 0.33942 1.00000
  Pd6 Pd 0.16058 0.50000 0.66058 1.00000
  Br1 Br 0.68344 0.68344 0.00000 1.00000
  Br2 Br 0.31656 0.31656 1.00000 1.00000
  Br3 Br 0.00000 0.68344 0.68344 1.00000
  Br4 Br 1.00000 0.31656 0.31656 1.00000
  Br5 Br 0.68344 0.00000 0.68344 1.00000
  Br6 Br 0.31656 1.00000 0.31656 1.00000
  F1 F 0.34462 0.64542 0.30080 1.00000
  F2 F 0.65538 0.35458 0.69920 1.00000
  F3 F 0.65538 0.95618 0.30080 1.00000
  F4 F 0.34462 0.04382 0.69920 1.00000
  F5 F 0.30080 0.34462 0.64542 1.00000
  F6 F 0.69920 0.65538 0.35458 1.00000
  F7 F 0.30080 0.65538 0.95618 1.00000
  F8 F 0.69920 0.34462 0.04382 1.00000
  F9 F 0.64542 0.30080 0.34462 1.00000
  F10 F 0.35458 0.69920 0.65538 1.00000
  F11 F 0.95618 0.30080 0.65538 1.00000
  F12 F 0.04382 0.69920 0.34462 1.00000
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