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NpU2S3

Alexandria ALEX

Alex-ID: agm040897215 · Space group: C2/m (#12)

Basic Information

Formula
NpU2S3
Alex-ID
agm040897215
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.82
ų
Cell a
8.5460
Å
Cell b
8.5460
Å
Cell c
7.9303
Å
α angle
79.85
°
β angle
79.85
°
γ angle
25.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU2S3
Np
2.00 · 16.7%
U
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.6998
eV/atom
Corrected total energy
-116.1965
eV
Raw total energy
-112.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
27.1217
Total magnetisation
3.4040
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

NpU3S4 Np4US5

Computed at

2024-10-16 03:28:40.082568

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: agm040897215).

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 agm040897215
data_agm040897215
_cell_length_a     8.54603
_cell_length_b     8.54603
_cell_length_c     7.93025
_cell_angle_alpha  79.84952
_cell_angle_beta   79.84952
_cell_angle_gamma  25.56504
_cell_volume       245.82295
_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 0.83490 0.83490 0.84024 1.00000
  Np2 Np 0.16510 0.16510 0.15976 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.83306 0.83306 0.34223 1.00000
  U3 U 0.16694 0.16694 0.65777 1.00000
  U4 U 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33359 0.33359 0.58982 1.00000
  S2 S 0.66762 0.66762 0.91068 1.00000
  S3 S 0.66641 0.66641 0.41018 1.00000
  S4 S 0.99939 0.99939 0.25029 1.00000
  S5 S 0.00061 0.00061 0.74971 1.00000
  S6 S 0.33238 0.33238 0.08932 1.00000
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