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Sm5(US6)2

Alexandria ALEX

Alex-ID: agm003370243 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(US6)2
Alex-ID
agm003370243
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
494.93
ų
Cell a
7.4414
Å
Cell b
8.5609
Å
Cell c
9.0447
Å
α angle
105.71
°
β angle
90.00
°
γ angle
115.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(US6)2
Sm
5.00 · 26.3%
U
2.00 · 10.5%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-2.1939
eV/atom
Corrected total energy
-137.4071
eV
Raw total energy
-129.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
6.1147
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Sm2US5 US3 Sm2S3

Computed at

2022-02-08 10:54:14.732614

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: agm003370243).

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 agm003370243
data_agm003370243
_cell_length_a     7.44144
_cell_length_b     8.56094
_cell_length_c     9.04470
_cell_angle_alpha  105.71002
_cell_angle_beta   90.00000
_cell_angle_gamma  115.76087
_cell_volume       494.92610
_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 0.29398 0.58796 0.63561 1.00000
  Sm2 Sm 0.31173 0.62345 0.17814 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.68827 0.37655 0.82186 1.00000
  Sm5 Sm 0.70602 0.41204 0.36439 1.00000
  U1 U 0.74725 0.00000 0.00000 1.00000
  U2 U 0.25275 1.00000 0.00000 1.00000
  S1 S 0.99387 0.98773 0.19547 1.00000
  S2 S 0.09421 0.64857 0.90791 1.00000
  S3 S 0.55436 0.64857 0.90791 1.00000
  S4 S 0.10368 0.70208 0.43448 1.00000
  S5 S 0.59840 0.70208 0.43448 1.00000
  S6 S 0.49832 0.99663 0.78438 1.00000
  S7 S 0.50168 0.00337 0.21562 1.00000
  S8 S 0.89632 0.29792 0.56552 1.00000
  S9 S 0.40160 0.29792 0.56552 1.00000
  S10 S 0.90579 0.35143 0.09209 1.00000
  S11 S 0.44564 0.35143 0.09209 1.00000
  S12 S 0.00613 0.01227 0.80453 1.00000
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