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Li2UCdF8

Alexandria ALEX

Alex-ID: agm063874641 · Space group: I-4 (#82)

Basic Information

Formula
Li2UCdF8
Alex-ID
agm063874641
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
155.32
ų
Cell a
6.6865
Å
Cell b
6.6865
Å
Cell c
6.6865
Å
α angle
133.35
°
β angle
133.35
°
γ angle
68.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2UCdF8
Li
2.00 · 16.7%
U
1.00 · 8.3%
Cd
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-3.3479
eV/atom
Corrected total energy
-67.5787
eV
Raw total energy
-67.5787
eV

Electronic Structure

Indirect band gap
0.0614
eV
Direct band gap
0.0822
eV
DOS at Fermi level
7.9356
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

LiUF6 LiF Cd CdF2

Computed at

2025-03-12 00:53:04

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: agm063874641).

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 agm063874641
data_agm063874641
_cell_length_a     6.68654
_cell_length_b     6.68654
_cell_length_c     6.68654
_cell_angle_alpha  133.35109
_cell_angle_beta   133.35109
_cell_angle_gamma  68.10331
_cell_volume       155.32026
_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
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  F1 F 0.50187 0.44285 0.61461 1.00000
  F2 F 0.24916 0.79971 0.89522 1.00000
  F3 F 0.55715 0.17176 0.05902 1.00000
  F4 F 0.11274 0.49813 0.94098 1.00000
  F5 F 0.82824 0.88726 0.38539 1.00000
  F6 F 0.20029 0.09551 0.44945 1.00000
  F7 F 0.90449 0.35394 0.10478 1.00000
  F8 F 0.64606 0.75084 0.55055 1.00000
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