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USeS

Alexandria ALEX

Alex-ID: agm005252558 · Space group: Pnma (#62)

Basic Information

Formula
USeS
Alex-ID
agm005252558
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
274.92
ų
Cell a
3.7492
Å
Cell b
7.0656
Å
Cell c
10.3779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USeS
U
4.00 · 33.3%
Se
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-1.4850
eV/atom
Corrected total energy
-93.4450
eV
Raw total energy
-90.7911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
21.6270
Total magnetisation
7.7178
μB

Additional Information

Prototype ID

ABC_21_spg62

Decomposition

USeS

Computed at

2023-05-06 12:18:10.248953

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: agm005252558).

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 agm005252558
data_agm005252558
_cell_length_a     3.74922
_cell_length_b     7.06561
_cell_length_c     10.37788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.91506
_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 0.75000 0.66675 0.16523 1.00000
  U2 U 0.75000 0.16675 0.33477 1.00000
  U3 U 0.25000 0.33325 0.83477 1.00000
  U4 U 0.25000 0.83325 0.66523 1.00000
  Se1 Se 0.75000 0.29196 0.04283 1.00000
  Se2 Se 0.75000 0.79196 0.45717 1.00000
  Se3 Se 0.25000 0.70804 0.95717 1.00000
  Se4 Se 0.25000 0.20804 0.54283 1.00000
  S1 S 0.75000 0.54886 0.71799 1.00000
  S2 S 0.75000 0.04886 0.78201 1.00000
  S3 S 0.25000 0.45114 0.28201 1.00000
  S4 S 0.25000 0.95114 0.21799 1.00000
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