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Cs4PtF

Alexandria ALEX

Alex-ID: agm005754923 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs4PtF
Alex-ID
agm005754923
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
656.18
ų
Cell a
6.8769
Å
Cell b
8.9921
Å
Cell c
11.4227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PtF
Cs
8.00 · 66.7%
Pt
2.00 · 16.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.9014
eV/atom
Corrected total energy
-32.6858
eV
Raw total energy
-32.6858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
5.8845
Total magnetisation
0.6671
μB

Additional Information

Prototype ID

ABC4_1132_spg11

Decomposition

Cs2Pt3 Cs CsF

Computed at

2023-08-05 01:14:58.600683

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: agm005754923).

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 agm005754923
data_agm005754923
_cell_length_a     6.87694
_cell_length_b     8.99209
_cell_length_c     11.42271
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  111.72568
_cell_volume       656.18318
_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 0.09758 0.70091 0.25000 1.00000
  Cs2 Cs 0.90242 0.29909 0.75000 1.00000
  Cs3 Cs 0.76652 0.01395 0.25000 1.00000
  Cs4 Cs 0.23348 0.98605 0.75000 1.00000
  Cs5 Cs 0.62518 0.71354 0.93017 1.00000
  Cs6 Cs 0.37482 0.28646 0.43017 1.00000
  Cs7 Cs 0.62518 0.71354 0.56983 1.00000
  Cs8 Cs 0.37482 0.28646 0.06983 1.00000
  Pt1 Pt 0.55835 0.61679 0.25000 1.00000
  Pt2 Pt 0.44165 0.38321 0.75000 1.00000
  F1 F 0.19640 0.05067 0.25000 1.00000
  F2 F 0.80360 0.94933 0.75000 1.00000
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