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Sr2UHS5

Alexandria ALEX

Alex-ID: agm005158309 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2UHS5
Alex-ID
agm005158309
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
426.24
ų
Cell a
4.0898
Å
Cell b
8.8094
Å
Cell c
12.1627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UHS5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
H
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-1.8485
eV/atom
Corrected total energy
-110.3613
eV
Raw total energy
-103.7267
eV

Electronic Structure

Indirect band gap
0.0218
eV
Direct band gap
0.0218
eV
DOS at Fermi level
10.0609
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Sr5(US4)3 H2S5 H2S SrS

Computed at

2023-03-28 19:32:32.314421

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: agm005158309).

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 agm005158309
data_agm005158309
_cell_length_a     4.08977
_cell_length_b     8.80943
_cell_length_c     12.16270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.42219
_cell_volume       426.23568
_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 0.87331 0.74661 0.82447 1.00000
  Sr2 Sr 0.10846 0.21692 0.68800 1.00000
  Sr3 Sr 0.12669 0.25339 0.32447 1.00000
  Sr4 Sr 0.89154 0.78308 0.18800 1.00000
  U1 U 0.80192 0.60385 0.52146 1.00000
  U2 U 0.19808 0.39615 0.02146 1.00000
  H1 H 0.52747 0.05493 0.89095 1.00000
  H2 H 0.47253 0.94507 0.39095 1.00000
  S1 S 0.35114 0.70228 0.01082 1.00000
  S2 S 0.69361 0.38722 0.87742 1.00000
  S3 S 0.49874 0.99748 0.78684 1.00000
  S4 S 0.28859 0.57719 0.66606 1.00000
  S5 S 0.94194 0.88389 0.55795 1.00000
  S6 S 0.64886 0.29772 0.51082 1.00000
  S7 S 0.30639 0.61278 0.37742 1.00000
  S8 S 0.50126 0.00252 0.28684 1.00000
  S9 S 0.71141 0.42281 0.16606 1.00000
  S10 S 0.05806 0.11611 0.05795 1.00000
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