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Cs2KPuF6

Alexandria ALEX

Alex-ID: agm059242512 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2KPuF6
Alex-ID
agm059242512
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
462.63
ų
Cell a
6.8843
Å
Cell b
6.9078
Å
Cell c
11.9321
Å
α angle
90.00
°
β angle
125.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KPuF6
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Pu
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3953
eV/atom
Corrected total energy
-119.2467
eV
Raw total energy
-119.2467
eV

Electronic Structure

Indirect band gap
0.0551
eV
Direct band gap
0.0615
eV
DOS at Fermi level
16.6127
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs2KPuF6

Computed at

2025-01-04 06:13:55

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: agm059242512).

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 agm059242512
data_agm059242512
_cell_length_a     6.88428
_cell_length_b     6.90781
_cell_length_c     11.93215
_cell_angle_alpha  90.00000
_cell_angle_beta   125.38396
_cell_angle_gamma  90.00000
_cell_volume       462.62513
_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 0.25714 0.97301 0.25005 1.00000
  Cs2 Cs 0.25714 0.52699 0.75005 1.00000
  Cs3 Cs 0.74286 0.02699 0.74995 1.00000
  Cs4 Cs 0.74286 0.47301 0.24995 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  F1 F 0.72240 0.70226 0.46270 1.00000
  F2 F 0.72240 0.79774 0.96270 1.00000
  F3 F 0.27760 0.29774 0.53730 1.00000
  F4 F 0.27760 0.20226 0.03730 1.00000
  F5 F 0.33919 0.73931 0.03826 1.00000
  F6 F 0.33919 0.76069 0.53826 1.00000
  F7 F 0.66081 0.26069 0.96174 1.00000
  F8 F 0.66081 0.23931 0.46174 1.00000
  F9 F 0.20072 0.52407 0.26897 1.00000
  F10 F 0.20072 0.97593 0.76897 1.00000
  F11 F 0.79928 0.47593 0.73103 1.00000
  F12 F 0.79928 0.02407 0.23103 1.00000
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