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Sm2UNiSe5

Alexandria ALEX

Alex-ID: agm005156309 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sm2UNiSe5
Alex-ID
agm005156309
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
423.83
ų
Cell a
3.9371
Å
Cell b
8.9097
Å
Cell c
12.3885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2UNiSe5
Sm
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-1.3701
eV/atom
Corrected total energy
-112.6061
eV
Raw total energy
-112.6061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
13.9966
Total magnetisation
3.8252
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

U7Se12 U8NiSe17 Sm2Se3 Ni

Computed at

2023-01-16 17:12:02.950402

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: agm005156309).

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 agm005156309
data_agm005156309
_cell_length_a     3.93707
_cell_length_b     8.90971
_cell_length_c     12.38855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.76439
_cell_volume       423.82774
_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 0.89460 0.78920 0.84967 1.00000
  Sm2 Sm 0.11890 0.23780 0.69490 1.00000
  Sm3 Sm 0.10540 0.21080 0.34967 1.00000
  Sm4 Sm 0.88110 0.76220 0.19490 1.00000
  U1 U 0.82588 0.65176 0.52395 1.00000
  U2 U 0.17412 0.34824 0.02395 1.00000
  Ni1 Ni 0.55859 0.11718 0.92245 1.00000
  Ni2 Ni 0.44141 0.88282 0.42245 1.00000
  Se1 Se 0.34103 0.68206 0.01830 1.00000
  Se2 Se 0.68726 0.37452 0.85643 1.00000
  Se3 Se 0.49882 0.99763 0.74914 1.00000
  Se4 Se 0.30630 0.61261 0.69272 1.00000
  Se5 Se 0.98417 0.96834 0.51643 1.00000
  Se6 Se 0.65897 0.31794 0.51830 1.00000
  Se7 Se 0.31274 0.62548 0.35643 1.00000
  Se8 Se 0.50118 0.00237 0.24914 1.00000
  Se9 Se 0.69370 0.38739 0.19272 1.00000
  Se10 Se 0.01583 0.03166 0.01643 1.00000
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