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Np2UCuS5

Alexandria ALEX

Alex-ID: agm005157955 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Np2UCuS5
Alex-ID
agm005157955
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
359.83
ų
Cell a
3.7969
Å
Cell b
8.2525
Å
Cell c
11.8000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2UCuS5
Np
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-1.5683
eV/atom
Corrected total energy
-152.1625
eV
Raw total energy
-145.5279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
42.0683
Total magnetisation
21.3771
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Np2US5 Cu

Computed at

2023-01-19 13:53:12.051221

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: agm005157955).

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 agm005157955
data_agm005157955
_cell_length_a     3.79695
_cell_length_b     8.25252
_cell_length_c     11.79997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.29988
_cell_volume       359.82772
_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
  Np1 Np 0.88456 0.76913 0.84632 1.00000
  Np2 Np 0.11657 0.23313 0.69295 1.00000
  Np3 Np 0.11544 0.23087 0.34632 1.00000
  Np4 Np 0.88343 0.76687 0.19295 1.00000
  U1 U 0.81532 0.63064 0.52561 1.00000
  U2 U 0.18468 0.36936 0.02561 1.00000
  Cu1 Cu 0.55032 0.10063 0.92264 1.00000
  Cu2 Cu 0.44968 0.89937 0.42264 1.00000
  S1 S 0.34984 0.69967 0.01986 1.00000
  S2 S 0.68910 0.37820 0.85926 1.00000
  S3 S 0.49354 0.98708 0.74971 1.00000
  S4 S 0.30121 0.60242 0.68903 1.00000
  S5 S 0.98315 0.96630 0.51858 1.00000
  S6 S 0.65016 0.30033 0.51986 1.00000
  S7 S 0.31090 0.62180 0.35926 1.00000
  S8 S 0.50646 0.01292 0.24971 1.00000
  S9 S 0.69879 0.39758 0.18903 1.00000
  S10 S 0.01685 0.03370 0.01858 1.00000
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