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Ba2NpS6

Alexandria ALEX

Alex-ID: agm005691670 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2NpS6
Alex-ID
agm005691670
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
534.97
ų
Cell a
7.5555
Å
Cell b
7.7525
Å
Cell c
9.8123
Å
α angle
90.00
°
β angle
111.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NpS6
Ba
4.00 · 22.2%
Np
2.00 · 11.1%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-1.7137
eV/atom
Corrected total energy
-113.9487
eV
Raw total energy
-105.9871
eV

Electronic Structure

Indirect band gap
0.1237
eV
Direct band gap
0.1421
eV
DOS at Fermi level
8.1522
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_1503_spg14

Decomposition

BaS3 NpS3 Ba5(NpS4)3

Computed at

2023-07-09 16:48:37.944882

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: agm005691670).

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 agm005691670
data_agm005691670
_cell_length_a     7.55554
_cell_length_b     7.75253
_cell_length_c     9.81226
_cell_angle_alpha  90.00000
_cell_angle_beta   111.44231
_cell_angle_gamma  90.00000
_cell_volume       534.96805
_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 0.88666 0.51937 0.71724 1.00000
  Ba2 Ba 0.61334 0.01937 0.78276 1.00000
  Ba3 Ba 0.38666 0.98063 0.21724 1.00000
  Ba4 Ba 0.11334 0.48063 0.28276 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  S1 S 0.96072 0.87914 0.23172 1.00000
  S2 S 0.70607 0.84680 0.51369 1.00000
  S3 S 0.68582 0.81183 0.08639 1.00000
  S4 S 0.81418 0.31183 0.41361 1.00000
  S5 S 0.79393 0.34680 0.98631 1.00000
  S6 S 0.53928 0.37914 0.26828 1.00000
  S7 S 0.03928 0.12086 0.76828 1.00000
  S8 S 0.29393 0.15320 0.48631 1.00000
  S9 S 0.31418 0.18817 0.91361 1.00000
  S10 S 0.18582 0.68817 0.58639 1.00000
  S11 S 0.20607 0.65320 0.01369 1.00000
  S12 S 0.46072 0.62086 0.73172 1.00000
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