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Sr2US6

Alexandria ALEX

Alex-ID: agm005691659 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr2US6
Alex-ID
agm005691659
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
488.25
ų
Cell a
7.3869
Å
Cell b
8.6439
Å
Cell c
8.1249
Å
α angle
90.00
°
β angle
109.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2US6
Sr
4.00 · 22.2%
U
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
-1.7247
eV/atom
Corrected total energy
-109.9075
eV
Raw total energy
-101.9460
eV

Electronic Structure

Indirect band gap
0.0023
eV
Direct band gap
0.0110
eV
DOS at Fermi level
9.5934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1092_spg14

Decomposition

Sr5(US4)3 SrS20 SrS

Computed at

2023-07-09 18:46:10.316771

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: agm005691659).

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 agm005691659
data_agm005691659
_cell_length_a     7.38686
_cell_length_b     8.64394
_cell_length_c     8.12490
_cell_angle_alpha  90.00000
_cell_angle_beta   109.75520
_cell_angle_gamma  90.00000
_cell_volume       488.25448
_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
  Sr1 Sr 0.91680 0.57511 0.71569 1.00000
  Sr2 Sr 0.58320 0.07511 0.78431 1.00000
  Sr3 Sr 0.41680 0.92489 0.21569 1.00000
  Sr4 Sr 0.08320 0.42489 0.28431 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  S1 S 0.80220 0.99164 0.17103 1.00000
  S2 S 0.72196 0.86500 0.56420 1.00000
  S3 S 0.66023 0.76075 0.00225 1.00000
  S4 S 0.83977 0.26075 0.49775 1.00000
  S5 S 0.77804 0.36500 0.93580 1.00000
  S6 S 0.69780 0.49164 0.32897 1.00000
  S7 S 0.19780 0.00836 0.82897 1.00000
  S8 S 0.27804 0.13500 0.43580 1.00000
  S9 S 0.33977 0.23925 0.99775 1.00000
  S10 S 0.16023 0.73925 0.50225 1.00000
  S11 S 0.22196 0.63500 0.06420 1.00000
  S12 S 0.30220 0.50836 0.67103 1.00000
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