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Np2U5S12

Alexandria ALEX

Alex-ID: agm003370256 · Space group: C2/m (#12)

Basic Information

Formula
Np2U5S12
Alex-ID
agm003370256
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
460.86
ų
Cell a
7.1348
Å
Cell b
8.4315
Å
Cell c
8.8205
Å
α angle
104.96
°
β angle
90.00
°
γ angle
115.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2U5S12
Np
2.00 · 10.5%
U
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-1.6798
eV/atom
Corrected total energy
-163.7684
eV
Raw total energy
-155.8069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
49.2517
Total magnetisation
-4.7551
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Np2US5 US2 U2S3

Computed at

2022-02-08 13:11:28.649721

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: agm003370256).

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 agm003370256
data_agm003370256
_cell_length_a     7.13479
_cell_length_b     8.43146
_cell_length_c     8.82051
_cell_angle_alpha  104.95677
_cell_angle_beta   90.00000
_cell_angle_gamma  115.03079
_cell_volume       460.86196
_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 0.73362 0.00000 0.00000 1.00000
  Np2 Np 0.26638 1.00000 1.00000 1.00000
  U1 U 0.29890 0.59780 0.64178 1.00000
  U2 U 0.31779 0.63558 0.17348 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.68221 0.36442 0.82652 1.00000
  U5 U 0.70110 0.40220 0.35822 1.00000
  S1 S 0.97642 0.95284 0.19327 1.00000
  S2 S 0.08702 0.63757 0.89932 1.00000
  S3 S 0.55055 0.63757 0.89932 1.00000
  S4 S 0.09852 0.70080 0.43814 1.00000
  S5 S 0.60228 0.70080 0.43814 1.00000
  S6 S 0.49428 0.98857 0.75093 1.00000
  S7 S 0.50572 0.01143 0.24907 1.00000
  S8 S 0.90148 0.29920 0.56186 1.00000
  S9 S 0.39772 0.29920 0.56186 1.00000
  S10 S 0.91298 0.36243 0.10068 1.00000
  S11 S 0.44945 0.36243 0.10068 1.00000
  S12 S 0.02358 0.04716 0.80673 1.00000
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