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Na3NpU3S8

Alexandria ALEX

Alex-ID: agm004695331 · Space group: R-3m (#166)

Basic Information

Formula
Na3NpU3S8
Alex-ID
agm004695331
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.96
ų
Cell a
7.9535
Å
Cell b
7.9538
Å
Cell c
8.1532
Å
α angle
119.22
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NpU3S8
Na
3.00 · 20.0%
Np
1.00 · 6.7%
U
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-1.7194
eV/atom
Corrected total energy
-109.5726
eV
Raw total energy
-104.2649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
22.4226
Total magnetisation
12.0002
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na2US3 NpU3S4 U2S3 Np2S3

Computed at

2023-02-09 02:30:49.542384

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: agm004695331).

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 agm004695331
data_agm004695331
_cell_length_a     7.95347
_cell_length_b     7.95376
_cell_length_c     8.15316
_cell_angle_alpha  119.21762
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99881
_cell_volume       368.96361
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25645 0.51290 0.26944 1.00000
  S2 S 0.74355 0.48710 0.73056 1.00000
  S3 S 0.75870 0.51740 0.27799 1.00000
  S4 S 0.24130 0.48260 0.72201 1.00000
  S5 S 0.75869 0.01913 0.27802 1.00000
  S6 S 0.24131 0.98087 0.72198 1.00000
  S7 S 0.26044 0.01913 0.27802 1.00000
  S8 S 0.73956 0.98087 0.72198 1.00000
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