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Cs2UF6

Alexandria ALEX

Alex-ID: agm017381468 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Cs2UF6
Alex-ID
agm017381468
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
497.09
ų
Cell a
6.2112
Å
Cell b
6.2112
Å
Cell c
12.8847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UF6
Cs
4.00 · 22.2%
U
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6251
eV/atom
Corrected total energy
-108.3008
eV
Raw total energy
-108.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3921
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

Cs2UF6

Computed at

2024-12-21 10:43:43

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: agm017381468).

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 agm017381468
data_agm017381468
_cell_length_a     6.21124
_cell_length_b     6.21124
_cell_length_c     12.88474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.08594
_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 0.50000 0.50000 0.33649 1.00000
  Cs2 Cs 0.50000 0.50000 0.66351 1.00000
  Cs3 Cs 0.00000 0.00000 0.16351 1.00000
  Cs4 Cs 0.00000 0.00000 0.83649 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  F1 F 0.66806 0.66806 0.12628 1.00000
  F2 F 0.66806 0.66806 0.87372 1.00000
  F3 F 0.75092 0.75092 0.50000 1.00000
  F4 F 0.74908 0.25092 0.00000 1.00000
  F5 F 0.83194 0.16806 0.37372 1.00000
  F6 F 0.83194 0.16806 0.62628 1.00000
  F7 F 0.16806 0.83194 0.37372 1.00000
  F8 F 0.16806 0.83194 0.62628 1.00000
  F9 F 0.25092 0.74908 0.00000 1.00000
  F10 F 0.24908 0.24908 0.50000 1.00000
  F11 F 0.33194 0.33194 0.12628 1.00000
  F12 F 0.33194 0.33194 0.87372 1.00000
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