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HEAS Data Platform · Materials Science Database

Li2UTlCl8

Alexandria ALEX

Alex-ID: agm004885986 · Space group: Cmmm (#65)

Basic Information

Formula
Li2UTlCl8
Alex-ID
agm004885986
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
370.62
ų
Cell a
6.3502
Å
Cell b
6.3515
Å
Cell c
9.3903
Å
α angle
89.97
°
β angle
89.97
°
γ angle
78.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2UTlCl8
Li
2.00 · 16.7%
U
1.00 · 8.3%
Tl
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-1.9490
eV/atom
Corrected total energy
-50.9004
eV
Raw total energy
-50.9004
eV

Electronic Structure

Indirect band gap
0.6278
eV
Direct band gap
0.6282
eV
DOS at Fermi level
-0.2751
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

UTlCl6 LiCl

Computed at

2023-01-01 22:26:20.106812

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: agm004885986).

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 agm004885986
data_agm004885986
_cell_length_a     6.35021
_cell_length_b     6.35150
_cell_length_c     9.39032
_cell_angle_alpha  89.97113
_cell_angle_beta   89.97384
_cell_angle_gamma  78.11088
_cell_volume       370.61836
_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 0.49969 0.49984 0.65794 1.00000
  Li2 Li 0.50031 0.50016 0.34206 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.22177 0.77464 0.19640 1.00000
  Cl2 Cl 0.74634 0.75105 0.99997 1.00000
  Cl3 Cl 0.77803 0.22501 0.19646 1.00000
  Cl4 Cl 0.77823 0.22536 0.80360 1.00000
  Cl5 Cl 0.25366 0.24895 0.00003 1.00000
  Cl6 Cl 0.22197 0.77499 0.80354 1.00000
  Cl7 Cl 0.67726 0.68091 0.50015 1.00000
  Cl8 Cl 0.32274 0.31909 0.49985 1.00000
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