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Cs2PtC2(OF)4

Alexandria ALEX

Alex-ID: agm005233025 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2PtC2(OF)4
Alex-ID
agm005233025
Elements
5
Sites
26
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
480.50
ų
Cell a
8.2127
Å
Cell b
8.2127
Å
Cell c
9.9292
Å
α angle
90.26
°
β angle
90.26
°
γ angle
45.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PtC2(OF)4
Cs
4.00 · 15.4%
Pt
2.00 · 7.7%
C
4.00 · 15.4%
O
8.00 · 30.8%
F
8.00 · 30.8%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-2.0114
eV/atom
Corrected total energy
-155.8235
eV
Raw total energy
-150.2052
eV

Electronic Structure

Indirect band gap
2.5354
eV
Direct band gap
2.6047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4E4_5_spg12

Decomposition

Cs2PtF6 CsF CO2 Pt

Computed at

2023-05-10 13:35:13.723897

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: agm005233025).

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 agm005233025
data_agm005233025
_cell_length_a     8.21269
_cell_length_b     8.21269
_cell_length_c     9.92925
_cell_angle_alpha  90.26172
_cell_angle_beta   90.26172
_cell_angle_gamma  45.84717
_cell_volume       480.50055
_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
  Cs1 Cs 0.27413 0.27413 0.33252 1.00000
  Cs2 Cs 0.04471 0.04471 0.70921 1.00000
  Cs3 Cs 0.72587 0.72587 0.66748 1.00000
  Cs4 Cs 0.95529 0.95529 0.29079 1.00000
  Pt1 Pt 0.61813 0.61813 0.30620 1.00000
  Pt2 Pt 0.38187 0.38187 0.69380 1.00000
  C1 C 0.51598 0.75975 0.03780 1.00000
  C2 C 0.75975 0.51598 0.03780 1.00000
  C3 C 0.24025 0.48402 0.96220 1.00000
  C4 C 0.48402 0.24025 0.96220 1.00000
  O1 O 0.83942 0.41768 0.15706 1.00000
  O2 O 0.57627 0.13363 0.06702 1.00000
  O3 O 0.16058 0.58232 0.84294 1.00000
  O4 O 0.58232 0.16058 0.84294 1.00000
  O5 O 0.13363 0.57627 0.06702 1.00000
  O6 O 0.42373 0.86637 0.93298 1.00000
  O7 O 0.41768 0.83942 0.15706 1.00000
  O8 O 0.86637 0.42373 0.93298 1.00000
  F1 F 0.83288 0.38598 0.44689 1.00000
  F2 F 0.25116 0.25116 0.66488 1.00000
  F3 F 0.61402 0.16712 0.55311 1.00000
  F4 F 0.16712 0.61402 0.55311 1.00000
  F5 F 0.48869 0.48869 0.27816 1.00000
  F6 F 0.74884 0.74884 0.33512 1.00000
  F7 F 0.51131 0.51131 0.72184 1.00000
  F8 F 0.38598 0.83288 0.44689 1.00000
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