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Cs6PtOF

Alexandria ALEX

Alex-ID: agm005100477 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
Cs6PtOF
Alex-ID
agm005100477
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
399.98
ų
Cell a
7.6130
Å
Cell b
7.7889
Å
Cell c
7.7889
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6PtOF
Cs
6.00 · 66.7%
Pt
1.00 · 11.1%
O
1.00 · 11.1%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.9880
eV/atom
Corrected total energy
-26.4972
eV
Raw total energy
-25.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
4.4481
Total magnetisation
0.3576
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs7O Cs3O Cs2Pt3 CsF

Computed at

2022-12-22 15:55:18.512980

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: agm005100477).

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 agm005100477
data_agm005100477
_cell_length_a     7.61304
_cell_length_b     7.78891
_cell_length_c     7.78891
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.98346
_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 0.72056 0.69850 0.67926 1.00000
  Cs2 Cs 0.72056 0.32074 0.01924 1.00000
  Cs3 Cs 0.72056 0.98076 0.30150 1.00000
  Cs4 Cs 0.27944 0.32074 0.30150 1.00000
  Cs5 Cs 0.27944 0.69850 0.01924 1.00000
  Cs6 Cs 0.27944 0.98076 0.67926 1.00000
  Pt1 Pt 0.00000 0.33333 0.66667 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.66667 0.33333 1.00000
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