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U(SeCl2)2

Alexandria ALEX

Alex-ID: agm005995969 · Space group: C2/m (#12)

Basic Information

Formula
U(SeCl2)2
Alex-ID
agm005995969
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.30
ų
Cell a
4.0774
Å
Cell b
6.7396
Å
Cell c
10.3688
Å
α angle
100.72
°
β angle
101.36
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(SeCl2)2
U
1.00 · 14.3%
Se
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-1.4736
eV/atom
Corrected total energy
-33.5999
eV
Raw total energy
-33.5999
eV

Electronic Structure

Indirect band gap
0.2025
eV
Direct band gap
0.2133
eV
DOS at Fermi level
3.9947
Total magnetisation
2.0116
μB

Additional Information

Prototype ID

AB2C4_2653_spg12

Decomposition

UCl4 Se

Computed at

2023-09-08 18:53:47

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: agm005995969).

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 agm005995969
data_agm005995969
_cell_length_a     4.07740
_cell_length_b     6.73955
_cell_length_c     10.36878
_cell_angle_alpha  100.72242
_cell_angle_beta   101.35842
_cell_angle_gamma  89.88910
_cell_volume       274.29590
_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
  Se1 Se 0.24673 0.40585 0.49286 1.00000
  Se2 Se 0.75327 0.59415 0.50714 1.00000
  Cl1 Cl 0.10281 0.84149 0.20426 1.00000
  Cl2 Cl 0.89719 0.15851 0.79574 1.00000
  Cl3 Cl 0.44914 0.75302 0.89685 1.00000
  Cl4 Cl 0.55086 0.24698 0.10315 1.00000
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