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CoPd2F8

Alexandria ALEX

Alex-ID: agm005997603 · Space group: P-3m1 (#164)

Basic Information

Formula
CoPd2F8
Alex-ID
agm005997603
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
151.17
ų
Cell a
4.1807
Å
Cell b
6.4644
Å
Cell c
6.4626
Å
α angle
120.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPd2F8
Co
1.00 · 9.1%
Pd
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2694
eV/atom
Formation energy
-1.5385
eV/atom
Corrected total energy
-45.7973
eV
Raw total energy
-43.9233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
7.1537
Total magnetisation
6.6535
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

PdF3 CoF2

Computed at

2023-10-15 05:46:11.079406

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: agm005997603).

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 agm005997603
data_agm005997603
_cell_length_a     4.18070
_cell_length_b     6.46443
_cell_length_c     6.46260
_cell_angle_alpha  120.05761
_cell_angle_beta   89.99539
_cell_angle_gamma  90.00380
_cell_volume       151.16970
_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
  Co1 Co 0.00000 0.00000 0.99999 1.00000
  Pd1 Pd 0.23541 0.33328 0.66686 1.00000
  Pd2 Pd 0.76459 0.66672 0.33312 1.00000
  F1 F 0.26380 0.66668 0.33318 1.00000
  F2 F 0.73620 0.33332 0.66679 1.00000
  F3 F 0.75165 0.84961 0.14860 1.00000
  F4 F 0.24848 0.14874 0.29910 1.00000
  F5 F 0.24846 0.70094 0.84930 1.00000
  F6 F 0.24834 0.15039 0.85139 1.00000
  F7 F 0.75153 0.85125 0.70088 1.00000
  F8 F 0.75154 0.29906 0.15070 1.00000
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