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Na4NpU3S8

Alexandria ALEX

Alex-ID: agm004728331 · Space group: R-3m (#166)

Basic Information

Formula
Na4NpU3S8
Alex-ID
agm004728331
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.04
ų
Cell a
7.9185
Å
Cell b
8.1614
Å
Cell c
7.9184
Å
α angle
119.03
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4NpU3S8
Na
4.00 · 25.0%
Np
1.00 · 6.3%
U
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.6883
eV/atom
Corrected total energy
-112.1139
eV
Raw total energy
-106.8062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
21.8479
Total magnetisation
13.0059
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Np4US5 Na2US3 NpU3S4

Computed at

2023-02-04 20:14:10.067246

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: agm004728331).

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 agm004728331
data_agm004728331
_cell_length_a     7.91848
_cell_length_b     8.16142
_cell_length_c     7.91845
_cell_angle_alpha  119.03452
_cell_angle_beta   120.00012
_cell_angle_gamma  90.00000
_cell_volume       367.04340
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24462 0.73061 0.98616 1.00000
  S2 S 0.24462 0.73064 0.48924 1.00000
  S3 S 0.25607 0.26834 0.51214 1.00000
  S4 S 0.74155 0.73061 0.98616 1.00000
  S5 S 0.25845 0.26939 0.01384 1.00000
  S6 S 0.74393 0.73166 0.48786 1.00000
  S7 S 0.75538 0.26936 0.51076 1.00000
  S8 S 0.75538 0.26939 0.01384 1.00000
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