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BaNp2(NiS3)2

Alexandria ALEX

Alex-ID: agm004575892 · Space group: P-1 (#2)

Basic Information

Formula
BaNp2(NiS3)2
Alex-ID
agm004575892
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.09
ų
Cell a
7.1074
Å
Cell b
7.0664
Å
Cell c
7.5470
Å
α angle
120.62
°
β angle
90.61
°
γ angle
60.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp2(NiS3)2
Ba
1.00 · 9.1%
Np
2.00 · 18.2%
Ni
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-1.4410
eV/atom
Corrected total energy
-79.9877
eV
Raw total energy
-76.0069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
20.2460
Total magnetisation
3.9751
μB

Additional Information

Prototype ID

AB2C2D6_262_spg2

Decomposition

Np3S5 BaNpS3 Ni3S2

Computed at

2022-06-25 02:55:43.213429

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: agm004575892).

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 agm004575892
data_agm004575892
_cell_length_a     7.10740
_cell_length_b     7.06643
_cell_length_c     7.54696
_cell_angle_alpha  120.62260
_cell_angle_beta   90.61106
_cell_angle_gamma  60.54923
_cell_volume       269.09428
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.82869 0.34333 0.82642 1.00000
  Np2 Np 0.17131 0.65667 0.17358 1.00000
  Ni1 Ni 0.19004 0.77755 0.83749 1.00000
  Ni2 Ni 0.80996 0.22245 0.16251 1.00000
  S1 S 0.40486 0.79760 0.04836 1.00000
  S2 S 0.95678 0.43716 0.17780 1.00000
  S3 S 0.19536 0.82719 0.57664 1.00000
  S4 S 0.04322 0.56284 0.82220 1.00000
  S5 S 0.80464 0.17281 0.42336 1.00000
  S6 S 0.59514 0.20240 0.95164 1.00000
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