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Cs3UF6

Alexandria ALEX

Alex-ID: agm005962732 · Space group: R-3 (#148)

Basic Information

Formula
Cs3UF6
Alex-ID
agm005962732
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
577.39
ų
Cell a
8.3295
Å
Cell b
8.3295
Å
Cell c
8.3295
Å
α angle
91.39
°
β angle
91.39
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3UF6
Cs
6.00 · 30.0%
U
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-3.2867
eV/atom
Corrected total energy
-110.4947
eV
Raw total energy
-110.4947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3791
Total magnetisation
5.5830
μB

Additional Information

Prototype ID

AB3C6_719_spg148

Decomposition

Cs3UF7 U CsF

Computed at

2023-10-11 12:59:41

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: agm005962732).

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 agm005962732
data_agm005962732
_cell_length_a     8.32952
_cell_length_b     8.32952
_cell_length_c     8.32952
_cell_angle_alpha  91.39327
_cell_angle_beta   91.39328
_cell_angle_gamma  91.39327
_cell_volume       577.38951
_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 0.44832 0.94914 0.74785 1.00000
  Cs2 Cs 0.94914 0.74785 0.44832 1.00000
  Cs3 Cs 0.25215 0.55168 0.05086 1.00000
  Cs4 Cs 0.74785 0.44832 0.94914 1.00000
  Cs5 Cs 0.05086 0.25215 0.55168 1.00000
  Cs6 Cs 0.55168 0.05086 0.25215 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  F1 F 0.26396 0.93929 0.05777 1.00000
  F2 F 0.06071 0.94223 0.73604 1.00000
  F3 F 0.57657 0.76199 0.45833 1.00000
  F4 F 0.94223 0.73604 0.06071 1.00000
  F5 F 0.45833 0.57657 0.76199 1.00000
  F6 F 0.23801 0.54167 0.42343 1.00000
  F7 F 0.76199 0.45833 0.57657 1.00000
  F8 F 0.54167 0.42343 0.23801 1.00000
  F9 F 0.05777 0.26396 0.93929 1.00000
  F10 F 0.42343 0.23801 0.54167 1.00000
  F11 F 0.93929 0.05777 0.26396 1.00000
  F12 F 0.73604 0.06071 0.94223 1.00000
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