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SmU4S5

Alexandria ALEX

Alex-ID: agm006132005 · Space group: Immm (#71)

Basic Information

Formula
SmU4S5
Alex-ID
agm006132005
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.40
ų
Cell a
3.8659
Å
Cell b
5.5025
Å
Cell c
10.3581
Å
α angle
105.40
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmU4S5
Sm
1.00 · 10.0%
U
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.8184
eV/atom
Corrected total energy
-88.6973
eV
Raw total energy
-85.3800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.4728
Total magnetisation
9.2690
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Sm5S6 US U2S

Computed at

2023-10-18 06:15:00

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: agm006132005).

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 agm006132005
data_agm006132005
_cell_length_a     3.86587
_cell_length_b     5.50247
_cell_length_c     10.35814
_cell_angle_alpha  105.40324
_cell_angle_beta   100.75502
_cell_angle_gamma  90.00000
_cell_volume       208.40470
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  U1 U 0.39963 0.39963 0.79926 1.00000
  U2 U 0.79737 0.79737 0.59474 1.00000
  U3 U 0.20263 0.20263 0.40526 1.00000
  U4 U 0.60037 0.60037 0.20074 1.00000
  S1 S 0.60348 0.10348 0.20696 1.00000
  S2 S 0.80143 0.30143 0.60287 1.00000
  S3 S 0.19857 0.69857 0.39713 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.39652 0.89652 0.79304 1.00000
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