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SrU2S5

Alexandria ALEX

Alex-ID: agm005281832 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
SrU2S5
Alex-ID
agm005281832
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
714.51
ų
Cell a
7.3950
Å
Cell b
7.8699
Å
Cell c
12.2773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrU2S5
Sr
4.00 · 12.5%
U
8.00 · 25.0%
S
20.00 · 62.5%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
-1.8407
eV/atom
Corrected total energy
-238.5132
eV
Raw total energy
-225.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
49.1143
Total magnetisation
16.0111
μB

Additional Information

Prototype ID

AB2C5_36_spg62

Decomposition

SrU2S5

Computed at

2024-10-08 17:28:21

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: agm005281832).

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 agm005281832
data_agm005281832
_cell_length_a     7.39504
_cell_length_b     7.86986
_cell_length_c     12.27725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       714.50997
_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 0.92088 0.75000 0.99347 1.00000
  Sr2 Sr 0.07912 0.25000 0.00653 1.00000
  Sr3 Sr 0.42088 0.25000 0.50653 1.00000
  Sr4 Sr 0.57912 0.75000 0.49347 1.00000
  U1 U 0.99759 0.00089 0.68254 1.00000
  U2 U 0.00241 0.99911 0.31746 1.00000
  U3 U 0.49759 0.99911 0.81746 1.00000
  U4 U 0.00241 0.50089 0.31746 1.00000
  U5 U 0.50241 0.00089 0.18254 1.00000
  U6 U 0.99759 0.49911 0.68254 1.00000
  U7 U 0.50241 0.49911 0.18254 1.00000
  U8 U 0.49759 0.50089 0.81746 1.00000
  S1 S 0.71599 0.75000 0.71715 1.00000
  S2 S 0.28401 0.25000 0.28285 1.00000
  S3 S 0.21599 0.25000 0.78285 1.00000
  S4 S 0.78401 0.75000 0.21715 1.00000
  S5 S 0.18237 0.75000 0.81262 1.00000
  S6 S 0.81763 0.25000 0.18738 1.00000
  S7 S 0.68237 0.25000 0.68738 1.00000
  S8 S 0.31763 0.75000 0.31262 1.00000
  S9 S 0.51874 0.75000 0.99561 1.00000
  S10 S 0.48126 0.25000 0.00439 1.00000
  S11 S 0.01874 0.25000 0.50439 1.00000
  S12 S 0.98126 0.75000 0.49561 1.00000
  S13 S 0.83709 0.45352 0.87784 1.00000
  S14 S 0.16291 0.54648 0.12216 1.00000
  S15 S 0.33709 0.54648 0.62216 1.00000
  S16 S 0.16291 0.95352 0.12216 1.00000
  S17 S 0.66291 0.45352 0.37784 1.00000
  S18 S 0.83709 0.04648 0.87784 1.00000
  S19 S 0.66291 0.04648 0.37784 1.00000
  S20 S 0.33709 0.95352 0.62216 1.00000
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