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CdPtF5

Alexandria ALEX

Alex-ID: agm005753320 · Space group: C2/c (#15)

Basic Information

Formula
CdPtF5
Alex-ID
agm005753320
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
219.14
ų
Cell a
5.5317
Å
Cell b
5.5317
Å
Cell c
8.5150
Å
α angle
68.90
°
β angle
68.90
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPtF5
Cd
2.00 · 14.3%
Pt
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
-1.8966
eV/atom
Corrected total energy
-54.7809
eV
Raw total energy
-54.7809
eV

Electronic Structure

Indirect band gap
0.7563
eV
Direct band gap
0.8185
eV
DOS at Fermi level
-0.2043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_397_spg15

Decomposition

CdPtF6 Pt CdF2

Computed at

2023-07-14 02:47:14.220716

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: agm005753320).

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 agm005753320
data_agm005753320
_cell_length_a     5.53166
_cell_length_b     5.53166
_cell_length_c     8.51505
_cell_angle_alpha  68.89591
_cell_angle_beta   68.89592
_cell_angle_gamma  69.29482
_cell_volume       219.14094
_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 0.53215 0.46785 0.75000 1.00000
  Cd2 Cd 0.46785 0.53215 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  F1 F 0.31391 0.15301 0.85851 1.00000
  F2 F 0.35688 0.74580 0.52085 1.00000
  F3 F 0.15301 0.31391 0.35851 1.00000
  F4 F 0.89859 0.10141 0.75000 1.00000
  F5 F 0.25420 0.64312 0.97915 1.00000
  F6 F 0.74580 0.35688 0.02085 1.00000
  F7 F 0.10141 0.89859 0.25000 1.00000
  F8 F 0.84699 0.68609 0.64149 1.00000
  F9 F 0.64312 0.25420 0.47915 1.00000
  F10 F 0.68609 0.84699 0.14149 1.00000
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