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SrUS2

Alexandria ALEX

Alex-ID: agm005283680 · Space group: I-42d (#122)

Basic Information

Formula
SrUS2
Alex-ID
agm005283680
Elements
3
Sites
16
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
464.74
ų
Cell a
9.1349
Å
Cell b
9.1349
Å
Cell c
9.1349
Å
α angle
127.56
°
β angle
127.56
°
γ angle
77.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUS2
Sr
4.00 · 25.0%
U
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6041
eV/atom
Formation energy
-1.4874
eV/atom
Corrected total energy
-108.7279
eV
Raw total energy
-103.4203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.2922
Total magnetisation
15.6853
μB

Additional Information

Prototype ID

ABC2_8760_spg122

Decomposition

US SrS

Computed at

2023-05-07 10:59:40.637188

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: agm005283680).

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 agm005283680
data_agm005283680
_cell_length_a     9.13490
_cell_length_b     9.13490
_cell_length_c     9.13490
_cell_angle_alpha  127.55682
_cell_angle_beta   127.55682
_cell_angle_gamma  77.34407
_cell_volume       464.74372
_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 0.87500 0.23322 0.85822 1.00000
  Sr2 Sr 0.76678 0.62500 0.64178 1.00000
  Sr3 Sr 0.37500 0.01678 0.14178 1.00000
  Sr4 Sr 0.98322 0.12500 0.35822 1.00000
  U1 U 0.28260 0.62500 0.15760 1.00000
  U2 U 0.46740 0.12500 0.84240 1.00000
  U3 U 0.87500 0.71740 0.34240 1.00000
  U4 U 0.37500 0.53260 0.65760 1.00000
  S1 S 0.93028 0.63475 0.04271 1.00000
  S2 S 0.38475 0.18028 0.54271 1.00000
  S3 S 0.63757 0.84204 0.45729 1.00000
  S4 S 0.36525 0.40796 0.29553 1.00000
  S5 S 0.59204 0.88757 0.95729 1.00000
  S6 S 0.15796 0.61525 0.79553 1.00000
  S7 S 0.11243 0.06972 0.70447 1.00000
  S8 S 0.81972 0.36243 0.20447 1.00000
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