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Sr2UHgS5

Alexandria ALEX

Alex-ID: agm005159853 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2UHgS5
Alex-ID
agm005159853
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
453.88
ų
Cell a
4.0831
Å
Cell b
9.0326
Å
Cell c
12.6337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UHgS5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
Hg
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-1.7890
eV/atom
Corrected total energy
-103.5332
eV
Raw total energy
-96.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.4698
Total magnetisation
4.0007
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

SrHgS2 Sr5(US4)3 Hg HgS

Computed at

2023-01-19 13:53:23.871031

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: agm005159853).

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 agm005159853
data_agm005159853
_cell_length_a     4.08306
_cell_length_b     9.03260
_cell_length_c     12.63367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06275
_cell_volume       453.88083
_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 0.87295 0.74590 0.81050 1.00000
  Sr2 Sr 0.10812 0.21623 0.68226 1.00000
  Sr3 Sr 0.12705 0.25410 0.31050 1.00000
  Sr4 Sr 0.89188 0.78377 0.18226 1.00000
  U1 U 0.78999 0.57998 0.51458 1.00000
  U2 U 0.21001 0.42002 0.01458 1.00000
  Hg1 Hg 0.53971 0.07943 0.95082 1.00000
  Hg2 Hg 0.46029 0.92057 0.45082 1.00000
  S1 S 0.36023 0.72046 0.00294 1.00000
  S2 S 0.69903 0.39805 0.87074 1.00000
  S3 S 0.49613 0.99225 0.76715 1.00000
  S4 S 0.28416 0.56833 0.65748 1.00000
  S5 S 0.94029 0.88059 0.56751 1.00000
  S6 S 0.63977 0.27954 0.50294 1.00000
  S7 S 0.30097 0.60195 0.37074 1.00000
  S8 S 0.50387 0.00775 0.26715 1.00000
  S9 S 0.71584 0.43167 0.15748 1.00000
  S10 S 0.05971 0.11941 0.06751 1.00000
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