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CdCo2PbF8

Alexandria ALEX

Alex-ID: agm004909641 · Space group: Cmmm (#65)

Basic Information

Formula
CdCo2PbF8
Alex-ID
agm004909641
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.14
ų
Cell a
5.1464
Å
Cell b
5.1410
Å
Cell c
6.8466
Å
α angle
89.94
°
β angle
89.94
°
γ angle
89.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCo2PbF8
Cd
1.00 · 8.3%
Co
2.00 · 16.7%
Pb
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-2.4441
eV/atom
Corrected total energy
-59.5729
eV
Raw total energy
-55.8249
eV

Electronic Structure

Indirect band gap
2.8439
eV
Direct band gap
3.0260
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0027
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Co2PbF6 CdF2

Computed at

2022-12-20 03:18:56.116874

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: agm004909641).

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 agm004909641
data_agm004909641
_cell_length_a     5.14641
_cell_length_b     5.14101
_cell_length_c     6.84664
_cell_angle_alpha  89.93815
_cell_angle_beta   89.94273
_cell_angle_gamma  89.53241
_cell_volume       181.14064
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50001 0.49999 0.75731 1.00000
  Co2 Co 0.49999 0.50001 0.24269 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  F1 F 0.22065 0.77751 0.23292 1.00000
  F2 F 0.68188 0.68329 0.99981 1.00000
  F3 F 0.77895 0.22210 0.23291 1.00000
  F4 F 0.77935 0.22249 0.76708 1.00000
  F5 F 0.31812 0.31671 0.00019 1.00000
  F6 F 0.22105 0.77790 0.76709 1.00000
  F7 F 0.66758 0.66943 0.49982 1.00000
  F8 F 0.33242 0.33057 0.50018 1.00000
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