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NaNp2(NiS3)2

Alexandria ALEX

Alex-ID: agm004575868 · Space group: P-1 (#2)

Basic Information

Formula
NaNp2(NiS3)2
Alex-ID
agm004575868
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.00
ų
Cell a
6.8057
Å
Cell b
7.0988
Å
Cell c
7.4084
Å
α angle
121.79
°
β angle
90.92
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNp2(NiS3)2
Na
1.00 · 9.1%
Np
2.00 · 18.2%
Ni
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-1.2639
eV/atom
Corrected total energy
-77.4356
eV
Raw total energy
-73.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
20.5146
Total magnetisation
2.9657
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

NpS2 NaNpNiS3 NiS

Computed at

2022-06-24 06:38:52.699459

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: agm004575868).

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 agm004575868
data_agm004575868
_cell_length_a     6.80573
_cell_length_b     7.09880
_cell_length_c     7.40838
_cell_angle_alpha  121.78744
_cell_angle_beta   90.91939
_cell_angle_gamma  60.22093
_cell_volume       248.99911
_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 0.50000 1.00000
  Np1 Np 0.83070 0.34075 0.82470 1.00000
  Np2 Np 0.16930 0.65925 0.17530 1.00000
  Ni1 Ni 0.19539 0.77046 0.82737 1.00000
  Ni2 Ni 0.80461 0.22954 0.17263 1.00000
  S1 S 0.39908 0.80931 0.06120 1.00000
  S2 S 0.94057 0.45994 0.19640 1.00000
  S3 S 0.22575 0.83281 0.57434 1.00000
  S4 S 0.05943 0.54006 0.80360 1.00000
  S5 S 0.77425 0.16719 0.42566 1.00000
  S6 S 0.60092 0.19069 0.93880 1.00000
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