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U4Se6S

Alexandria ALEX

Alex-ID: agm003661797 · Space group: P-6m2 (#187)

Basic Information

Formula
U4Se6S
Alex-ID
agm003661797
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
258.44
ų
Cell a
3.8250
Å
Cell b
8.8328
Å
Cell c
8.8328
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Se6S
U
4.00 · 36.4%
Se
6.00 · 54.5%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-1.1444
eV/atom
Corrected total energy
-82.8120
eV
Raw total energy
-82.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
23.5220
Total magnetisation
9.6718
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

U7Se12 U2Se3S U2S3

Computed at

2022-04-08 13:36:23.772254

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: agm003661797).

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 agm003661797
data_agm003661797
_cell_length_a     3.82499
_cell_length_b     8.83283
_cell_length_c     8.83283
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.44053
_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 0.50000 0.83351 0.66702 1.00000
  U2 U 0.50000 0.33298 0.16649 1.00000
  U3 U 0.50000 0.83351 0.16649 1.00000
  U4 U 0.00000 0.33333 0.66667 1.00000
  Se1 Se 0.00000 0.54090 0.08179 1.00000
  Se2 Se 0.50000 0.60737 0.80369 1.00000
  Se3 Se 0.00000 0.54090 0.45910 1.00000
  Se4 Se 0.00000 0.91821 0.45910 1.00000
  Se5 Se 0.50000 0.19631 0.80369 1.00000
  Se6 Se 0.50000 0.19631 0.39263 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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