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NpU2NiS5

Alexandria ALEX

Alex-ID: agm005158669 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NpU2NiS5
Alex-ID
agm005158669
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
346.38
ų
Cell a
3.6807
Å
Cell b
8.2476
Å
Cell c
11.7053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU2NiS5
Np
2.00 · 11.1%
U
4.00 · 22.2%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-1.6076
eV/atom
Corrected total energy
-152.8128
eV
Raw total energy
-146.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
39.6733
Total magnetisation
7.7350
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Np2S3 UNiS2 U2S3

Computed at

2023-01-19 13:53:17.359135

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: agm005158669).

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 agm005158669
data_agm005158669
_cell_length_a     3.68070
_cell_length_b     8.24764
_cell_length_c     11.70530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.89332
_cell_volume       346.37974
_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 0.82157 0.64314 0.52744 1.00000
  Np2 Np 0.17843 0.35686 0.02744 1.00000
  U1 U 0.88552 0.77105 0.85206 1.00000
  U2 U 0.11504 0.23007 0.69716 1.00000
  U3 U 0.11448 0.22895 0.35206 1.00000
  U4 U 0.88496 0.76993 0.19716 1.00000
  Ni1 Ni 0.54782 0.09565 0.91323 1.00000
  Ni2 Ni 0.45218 0.90435 0.41323 1.00000
  S1 S 0.34641 0.69282 0.02414 1.00000
  S2 S 0.68030 0.36061 0.85716 1.00000
  S3 S 0.49019 0.98039 0.74566 1.00000
  S4 S 0.30135 0.60270 0.69678 1.00000
  S5 S 0.98871 0.97742 0.51035 1.00000
  S6 S 0.65359 0.30718 0.52414 1.00000
  S7 S 0.31970 0.63939 0.35716 1.00000
  S8 S 0.50981 0.01961 0.24566 1.00000
  S9 S 0.69865 0.39730 0.19678 1.00000
  S10 S 0.01129 0.02258 0.01035 1.00000
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