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SmNp2CuS5

Alexandria ALEX

Alex-ID: agm005157897 · Space group: Cmc2_1 (#36)

Basic Information

Formula
SmNp2CuS5
Alex-ID
agm005157897
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
370.61
ų
Cell a
3.8118
Å
Cell b
8.4834
Å
Cell c
11.7615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNp2CuS5
Sm
2.00 · 11.1%
Np
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-1.7152
eV/atom
Corrected total energy
-141.6779
eV
Raw total energy
-135.0433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
33.6122
Total magnetisation
15.8341
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Np3S5 SmCuS2 Sm2S3 Cu

Computed at

2023-01-19 13:53:35.430845

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: agm005157897).

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 agm005157897
data_agm005157897
_cell_length_a     3.81180
_cell_length_b     8.48344
_cell_length_c     11.76152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.98296
_cell_volume       370.61150
_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 0.81968 0.63936 0.52810 1.00000
  Sm2 Sm 0.18032 0.36064 0.02810 1.00000
  Np1 Np 0.89032 0.78065 0.84796 1.00000
  Np2 Np 0.11505 0.23009 0.69103 1.00000
  Np3 Np 0.10968 0.21935 0.34796 1.00000
  Np4 Np 0.88495 0.76991 0.19103 1.00000
  Cu1 Cu 0.54908 0.09815 0.92251 1.00000
  Cu2 Cu 0.45092 0.90185 0.42251 1.00000
  S1 S 0.34762 0.69524 0.01900 1.00000
  S2 S 0.68112 0.36224 0.85373 1.00000
  S3 S 0.49328 0.98655 0.74753 1.00000
  S4 S 0.30115 0.60230 0.69814 1.00000
  S5 S 0.98949 0.97898 0.51596 1.00000
  S6 S 0.65238 0.30476 0.51900 1.00000
  S7 S 0.31888 0.63776 0.35373 1.00000
  S8 S 0.50672 0.01345 0.24753 1.00000
  S9 S 0.69885 0.39770 0.19814 1.00000
  S10 S 0.01051 0.02102 0.01596 1.00000
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