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BaNp(WS4)2

Alexandria ALEX

Alex-ID: agm004895232 · Space group: R-3 (#148)

Basic Information

Formula
BaNp(WS4)2
Alex-ID
agm004895232
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
318.10
ų
Cell a
6.3370
Å
Cell b
6.3370
Å
Cell c
9.8513
Å
α angle
71.24
°
β angle
71.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNp(WS4)2
Ba
1.00 · 8.3%
Np
1.00 · 8.3%
W
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2672
eV/atom
Formation energy
-1.2858
eV/atom
Corrected total energy
-89.2188
eV
Raw total energy
-83.9111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
8.8609
Total magnetisation
5.0345
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

BaS3 NpS3 Ba5(NpS4)3 WS2

Computed at

2023-01-06 21:34:02.935535

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: agm004895232).

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 agm004895232
data_agm004895232
_cell_length_a     6.33701
_cell_length_b     6.33701
_cell_length_c     9.85126
_cell_angle_alpha  71.23820
_cell_angle_beta   71.23820
_cell_angle_gamma  60.00000
_cell_volume       318.09831
_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 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  W1 W 0.24809 0.24809 0.25572 1.00000
  W2 W 0.75191 0.75191 0.74428 1.00000
  S1 S 0.16815 0.16815 0.49553 1.00000
  S2 S 0.59866 0.29190 0.18487 1.00000
  S3 S 0.83185 0.83185 0.50447 1.00000
  S4 S 0.92457 0.59866 0.18487 1.00000
  S5 S 0.07543 0.40134 0.81513 1.00000
  S6 S 0.29190 0.92457 0.18487 1.00000
  S7 S 0.70810 0.07543 0.81513 1.00000
  S8 S 0.40134 0.70810 0.81513 1.00000
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