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US9

Alexandria ALEX

Alex-ID: agm065354599 · Space group: C2 (#5)

Basic Information

Formula
US9
Alex-ID
agm065354599
Elements
2
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
352.02
ų
Cell a
5.1407
Å
Cell b
8.8274
Å
Cell c
9.4739
Å
α angle
117.92
°
β angle
67.95
°
γ angle
101.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
US9
U
1.00 · 10.0%
S
9.00 · 90.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9651
eV/atom
Corrected total energy
-58.0863
eV
Raw total energy
-52.1152
eV

Electronic Structure

Indirect band gap
0.4453
eV
Direct band gap
0.4512
eV
DOS at Fermi level
-0.1575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_42_spg2

Decomposition

US9

Computed at

2024-12-20 13:00:45.253118

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: agm065354599).

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 agm065354599
data_agm065354599
_cell_length_a     5.14072
_cell_length_b     8.82735
_cell_length_c     9.47387
_cell_angle_alpha  117.92226
_cell_angle_beta   67.95457
_cell_angle_gamma  101.05508
_cell_volume       352.02463
_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 0.00609 0.90803 0.89246 1.00000
  S1 S 0.02776 0.24896 0.33251 1.00000
  S2 S 0.89280 0.63393 0.93906 1.00000
  S3 S 0.84052 0.23463 0.15773 1.00000
  S4 S 0.16735 0.86696 0.57329 1.00000
  S5 S 0.12478 0.23400 0.94060 1.00000
  S6 S 0.88973 0.46477 0.54879 1.00000
  S7 S 0.23707 0.64529 0.56697 1.00000
  S8 S 0.79517 0.85224 0.15801 1.00000
  S9 S 0.50842 0.91119 0.89059 1.00000
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