Navigation

HEAS Data Platform · Materials Science Database

CuPd4F8

Alexandria ALEX

Alex-ID: agm097445149 · Space group: P1 (#1)

Basic Information

Formula
CuPd4F8
Alex-ID
agm097445149
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.51
ų
Cell a
4.1226
Å
Cell b
6.7587
Å
Cell c
7.9432
Å
α angle
67.91
°
β angle
81.15
°
γ angle
92.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPd4F8
Cu
1.00 · 7.7%
Pd
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
-1.2503
eV/atom
Corrected total energy
-52.5490
eV
Raw total energy
-52.5490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
5.1948
Total magnetisation
1.4570
μB

Additional Information

Prototype ID

AB4C8_1163_spg1

Decomposition

PdF2 Pd CuF2

Computed at

2025-06-15 10:06:10

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: agm097445149).

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 agm097445149
data_agm097445149
_cell_length_a     4.12258
_cell_length_b     6.75866
_cell_length_c     7.94323
_cell_angle_alpha  67.91329
_cell_angle_beta   81.15003
_cell_angle_gamma  92.21475
_cell_volume       201.51151
_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
  Cu1 Cu 0.65555 0.01290 0.88158 1.00000
  Pd1 Pd 0.90610 0.10555 0.12228 1.00000
  Pd2 Pd 0.10320 0.42357 0.65738 1.00000
  Pd3 Pd 0.91522 0.47941 0.11529 1.00000
  Pd4 Pd 0.04532 0.97132 0.48218 1.00000
  F1 F 0.16941 0.27087 0.47782 1.00000
  F2 F 0.92462 0.82671 0.04086 1.00000
  F3 F 0.05210 0.58935 0.81505 1.00000
  F4 F 0.44800 0.98971 0.29283 1.00000
  F5 F 0.63151 0.95028 0.66401 1.00000
  F6 F 0.42032 0.50181 0.10757 1.00000
  F7 F 0.30743 0.20436 0.86884 1.00000
  F8 F 0.92123 0.67417 0.47431 1.00000
Get direct link