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Np2UFeS5

Alexandria ALEX

Alex-ID: agm005159941 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np2UFeS5
Alex-ID
agm005159941
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
349.98
ų
Cell a
3.6620
Å
Cell b
8.2516
Å
Cell c
11.8783
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2UFeS5
Np
4.00 · 22.2%
U
2.00 · 11.1%
Fe
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-1.5639
eV/atom
Corrected total energy
-160.6897
eV
Raw total energy
-154.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
39.3610
Total magnetisation
0.2212
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Np2US5 Fe

Computed at

2023-01-19 13:53:26.118994

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: agm005159941).

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 agm005159941
data_agm005159941
_cell_length_a     3.66197
_cell_length_b     8.25160
_cell_length_c     11.87827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.82034
_cell_volume       349.97930
_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 0.89069 0.78139 0.85050 1.00000
  Np2 Np 0.12376 0.24752 0.69432 1.00000
  Np3 Np 0.10931 0.21861 0.35050 1.00000
  Np4 Np 0.87624 0.75248 0.19432 1.00000
  U1 U 0.82231 0.64463 0.52226 1.00000
  U2 U 0.17769 0.35537 0.02226 1.00000
  Fe1 Fe 0.56070 0.12141 0.92284 1.00000
  Fe2 Fe 0.43930 0.87859 0.42284 1.00000
  S1 S 0.34399 0.68798 0.02024 1.00000
  S2 S 0.69025 0.38050 0.85247 1.00000
  S3 S 0.49981 0.99963 0.75440 1.00000
  S4 S 0.30914 0.61828 0.69017 1.00000
  S5 S 0.98934 0.97868 0.51678 1.00000
  S6 S 0.65601 0.31202 0.52024 1.00000
  S7 S 0.30975 0.61950 0.35247 1.00000
  S8 S 0.50019 0.00037 0.25440 1.00000
  S9 S 0.69086 0.38172 0.19017 1.00000
  S10 S 0.01066 0.02132 0.01678 1.00000
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