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U(S3I)2

Alexandria ALEX

Alex-ID: agm005776019 · Space group: P-1 (#2)

Basic Information

Formula
U(S3I)2
Alex-ID
agm005776019
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.41
ų
Cell a
7.6119
Å
Cell b
9.4611
Å
Cell c
10.6989
Å
α angle
149.35
°
β angle
61.33
°
γ angle
124.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(S3I)2
U
1.00 · 11.1%
S
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.8167
eV/atom
Corrected total energy
-46.5033
eV
Raw total energy
-42.5225
eV

Electronic Structure

Indirect band gap
0.4733
eV
Direct band gap
0.4963
eV
DOS at Fermi level
-0.3125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3252_spg2

Decomposition

S5I3 US4I S8I

Computed at

2023-07-09 20:20:11.367571

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: agm005776019).

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 agm005776019
data_agm005776019
_cell_length_a     7.61185
_cell_length_b     9.46111
_cell_length_c     10.69890
_cell_angle_alpha  149.35320
_cell_angle_beta   61.32538
_cell_angle_gamma  124.05156
_cell_volume       325.40911
_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 0.99999 1.00000 1.00000
  S1 S 0.00094 0.49278 0.28706 1.00000
  S2 S 0.99902 0.50716 0.71290 1.00000
  S3 S 0.65726 0.70786 0.76518 1.00000
  S4 S 0.10774 0.16749 0.34603 1.00000
  S5 S 0.89230 0.83251 0.65397 1.00000
  S6 S 0.34274 0.29218 0.23485 1.00000
  I1 I 0.59394 0.94534 0.22902 1.00000
  I2 I 0.40606 0.05469 0.77099 1.00000
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