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ZnPdF6

Alexandria ALEX

Alex-ID: agm080933339 · Space group: P1 (#1)

Basic Information

Formula
ZnPdF6
Alex-ID
agm080933339
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.62
ų
Cell a
4.9166
Å
Cell b
4.9526
Å
Cell c
5.1816
Å
α angle
101.97
°
β angle
95.49
°
γ angle
117.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPdF6
Zn
1.00 · 12.5%
Pd
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-1.9509
eV/atom
Corrected total energy
-30.6016
eV
Raw total energy
-30.6016
eV

Electronic Structure

Indirect band gap
1.5341
eV
Direct band gap
1.5446
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_744_spg12

Decomposition

ZnPdF6

Computed at

2025-02-26 00:49:02

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: agm080933339).

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 agm080933339
data_agm080933339
_cell_length_a     4.91656
_cell_length_b     4.95260
_cell_length_c     5.18156
_cell_angle_alpha  101.97499
_cell_angle_beta   95.49040
_cell_angle_gamma  117.64323
_cell_volume       106.61980
_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
  Zn1 Zn 0.83204 0.90145 0.95511 1.00000
  Pd1 Pd 0.30747 0.72782 0.43306 1.00000
  F1 F 0.22485 0.95548 0.19475 1.00000
  F2 F 0.41016 0.52283 0.67766 1.00000
  F3 F 0.67115 0.09973 0.68477 1.00000
  F4 F 0.03241 0.79231 0.65662 1.00000
  F5 F 0.94233 0.33640 0.19304 1.00000
  F6 F 0.57958 0.66399 0.20500 1.00000
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