Navigation

HEAS Data Platform · Materials Science Database

Sm2UNiS5

Alexandria ALEX

Alex-ID: agm005158643 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sm2UNiS5
Alex-ID
agm005158643
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
370.22
ų
Cell a
3.7999
Å
Cell b
8.4110
Å
Cell c
11.8910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2UNiS5
Sm
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-1.9442
eV/atom
Corrected total energy
-129.3085
eV
Raw total energy
-122.6739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.4530
Total magnetisation
3.5239
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Sm2S3 UNiS2

Computed at

2023-01-19 13:53:40.122769

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: agm005158643).

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 agm005158643
data_agm005158643
_cell_length_a     3.79987
_cell_length_b     8.41101
_cell_length_c     11.89100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.05502
_cell_volume       370.22213
_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 0.88845 0.77689 0.84894 1.00000
  Sm2 Sm 0.11553 0.23107 0.69487 1.00000
  Sm3 Sm 0.11155 0.22311 0.34894 1.00000
  Sm4 Sm 0.88447 0.76893 0.19487 1.00000
  U1 U 0.82410 0.64820 0.52672 1.00000
  U2 U 0.17590 0.35180 0.02672 1.00000
  Ni1 Ni 0.55361 0.10722 0.91914 1.00000
  Ni2 Ni 0.44639 0.89278 0.41914 1.00000
  S1 S 0.34237 0.68474 0.02086 1.00000
  S2 S 0.68443 0.36885 0.86286 1.00000
  S3 S 0.49484 0.98968 0.74935 1.00000
  S4 S 0.30239 0.60477 0.69078 1.00000
  S5 S 0.98285 0.96571 0.51046 1.00000
  S6 S 0.65763 0.31526 0.52086 1.00000
  S7 S 0.31557 0.63115 0.36286 1.00000
  S8 S 0.50516 0.01032 0.24935 1.00000
  S9 S 0.69761 0.39523 0.19078 1.00000
  S10 S 0.01715 0.03429 0.01046 1.00000
Get direct link