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CaPt2F8

Alexandria ALEX

Alex-ID: agm005995627 · Space group: C2/m (#12)

Basic Information

Formula
CaPt2F8
Alex-ID
agm005995627
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.82
ų
Cell a
4.6954
Å
Cell b
7.3058
Å
Cell c
6.1389
Å
α angle
126.53
°
β angle
86.84
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPt2F8
Ca
1.00 · 9.1%
Pt
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-2.2022
eV/atom
Corrected total energy
-49.7665
eV
Raw total energy
-49.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.4074
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

CaPtF6 PtF4 Pt

Computed at

2023-10-15 05:46:00.584656

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: agm005995627).

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 agm005995627
data_agm005995627
_cell_length_a     4.69540
_cell_length_b     7.30581
_cell_length_c     6.13892
_cell_angle_alpha  126.52583
_cell_angle_beta   86.84047
_cell_angle_gamma  89.98157
_cell_volume       168.82437
_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
  Ca1 Ca 0.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.25229 0.38597 0.77199 1.00000
  Pt2 Pt 0.74771 0.61403 0.22799 1.00000
  F1 F 0.25636 0.59298 0.18567 1.00000
  F2 F 0.74364 0.40702 0.81430 1.00000
  F3 F 0.74829 0.88334 0.22331 1.00000
  F4 F 0.25328 0.18727 0.37509 1.00000
  F5 F 0.25148 0.65961 0.77600 1.00000
  F6 F 0.25171 0.11667 0.77668 1.00000
  F7 F 0.74672 0.81272 0.62489 1.00000
  F8 F 0.74852 0.34039 0.22400 1.00000
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