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UAlCl6

Alexandria ALEX

Alex-ID: agm003773751 · Space group: C2/m (#12)

Basic Information

Formula
UAlCl6
Alex-ID
agm003773751
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.47
ų
Cell a
6.9220
Å
Cell b
6.9220
Å
Cell c
6.3871
Å
α angle
97.29
°
β angle
97.29
°
γ angle
124.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlCl6
U
1.00 · 12.5%
Al
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-1.9534
eV/atom
Corrected total energy
-38.1841
eV
Raw total energy
-38.1841
eV

Electronic Structure

Indirect band gap
0.2708
eV
Direct band gap
0.2869
eV
DOS at Fermi level
5.3577
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC6_23_spg12

Decomposition

UCl3 AlCl3

Computed at

2022-04-19 21:37:35.053416

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: agm003773751).

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 agm003773751
data_agm003773751
_cell_length_a     6.92203
_cell_length_b     6.92203
_cell_length_c     6.38712
_cell_angle_alpha  97.28705
_cell_angle_beta   97.28705
_cell_angle_gamma  124.56427
_cell_volume       242.46544
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.26154 0.26154 0.72768 1.00000
  Cl2 Cl 0.42760 0.15545 0.28333 1.00000
  Cl3 Cl 0.73846 0.73846 0.27232 1.00000
  Cl4 Cl 0.84455 0.57240 0.71667 1.00000
  Cl5 Cl 0.57240 0.84455 0.71667 1.00000
  Cl6 Cl 0.15545 0.42760 0.28333 1.00000
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