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Na3NpCr3S8

Alexandria ALEX

Alex-ID: agm050098643 · Space group: R-3m (#166)

Basic Information

Formula
Na3NpCr3S8
Alex-ID
agm050098643
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.13
ų
Cell a
7.2118
Å
Cell b
7.2118
Å
Cell c
7.8389
Å
α angle
62.61
°
β angle
117.39
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NpCr3S8
Na
3.00 · 20.0%
Np
1.00 · 6.7%
Cr
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.3569
eV/atom
Corrected total energy
-99.1407
eV
Raw total energy
-93.8330
eV

Electronic Structure

Indirect band gap
0.0295
eV
Direct band gap
0.1713
eV
DOS at Fermi level
7.4670
Total magnetisation
12.0026
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Na2Np(CrS3)2 NaCrS2

Computed at

2024-12-31 11:38:33

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: agm050098643).

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 agm050098643
data_agm050098643
_cell_length_a     7.21176
_cell_length_b     7.21176
_cell_length_c     7.83887
_cell_angle_alpha  62.60821
_cell_angle_beta   117.39179
_cell_angle_gamma  120.00175
_cell_volume       299.12683
_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 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  S1 S 0.73130 0.26870 0.19393 1.00000
  S2 S 0.26870 0.73130 0.80607 1.00000
  S3 S 0.24916 0.75084 0.21069 1.00000
  S4 S 0.75084 0.24916 0.78931 1.00000
  S5 S 0.71233 0.75082 0.21071 1.00000
  S6 S 0.28767 0.24918 0.78929 1.00000
  S7 S 0.24918 0.28767 0.21071 1.00000
  S8 S 0.75082 0.71233 0.78929 1.00000
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