Navigation

HEAS Data Platform · Materials Science Database

US11

Alexandria ALEX

Alex-ID: agm067780901 · Space group: P1 (#1)

Basic Information

Formula
US11
Alex-ID
agm067780901
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.50
ų
Cell a
5.1027
Å
Cell b
9.0745
Å
Cell c
10.2282
Å
α angle
61.16
°
β angle
72.79
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
US11
U
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.7589
eV/atom
Corrected total energy
-65.7974
eV
Raw total energy
-58.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.9895
Total magnetisation
0.8620
μB

Additional Information

Prototype ID

AB11_111_spg1

Decomposition

US11

Computed at

2024-12-20 16:12:46

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: agm067780901).

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 agm067780901
data_agm067780901
_cell_length_a     5.10270
_cell_length_b     9.07448
_cell_length_c     10.22823
_cell_angle_alpha  61.16292
_cell_angle_beta   72.79003
_cell_angle_gamma  89.26797
_cell_volume       391.49872
_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 0.03223 0.99904 0.98649 1.00000
  S1 S 0.71831 0.57231 0.03992 1.00000
  S2 S 0.80159 0.26326 0.52598 1.00000
  S3 S 0.54098 0.95896 0.98041 1.00000
  S4 S 0.30857 0.79678 0.44744 1.00000
  S5 S 0.77073 0.32657 0.12233 1.00000
  S6 S 0.98852 0.94781 0.27572 1.00000
  S7 S 0.67103 0.76517 0.33463 1.00000
  S8 S 0.04457 0.31196 0.93129 1.00000
  S9 S 0.07408 0.69190 0.03305 1.00000
  S10 S 0.42428 0.27156 0.64510 1.00000
  S11 S 0.12511 0.09469 0.67764 1.00000
Get direct link