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Ba5(NpS4)3

Alexandria ALEX

Alex-ID: agm008587196 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ba5(NpS4)3
Alex-ID
agm008587196
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
584.15
ų
Cell a
12.6435
Å
Cell b
12.6435
Å
Cell c
4.2195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(NpS4)3
Ba
5.00 · 25.0%
Np
3.00 · 15.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0880
eV/atom
Corrected total energy
-139.7251
eV
Raw total energy
-131.7636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1596
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A3B5C12_49_spg189

Decomposition

Ba5(NpS4)3

Computed at

2024-04-10 19:48:39.889707

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: agm008587196).

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 agm008587196
data_agm008587196
_cell_length_a     12.64349
_cell_length_b     12.64349
_cell_length_c     4.21951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       584.15314
_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 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.00000 1.00000
  Ba3 Ba 0.00000 0.71760 0.00000 1.00000
  Ba4 Ba 0.28240 0.28240 0.00000 1.00000
  Ba5 Ba 0.71760 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.33472 0.50000 1.00000
  Np2 Np 0.66528 0.66528 0.50000 1.00000
  Np3 Np 0.33472 0.00000 0.50000 1.00000
  S1 S 0.00000 0.20014 0.00000 1.00000
  S2 S 0.79986 0.79986 0.00000 1.00000
  S3 S 0.20014 0.00000 0.00000 1.00000
  S4 S 0.00000 0.46526 0.00000 1.00000
  S5 S 0.53474 0.53474 0.00000 1.00000
  S6 S 0.46526 0.00000 0.00000 1.00000
  S7 S 0.55576 0.79244 0.50000 1.00000
  S8 S 0.20756 0.76332 0.50000 1.00000
  S9 S 0.76332 0.20756 0.50000 1.00000
  S10 S 0.23668 0.44424 0.50000 1.00000
  S11 S 0.44424 0.23668 0.50000 1.00000
  S12 S 0.79244 0.55576 0.50000 1.00000
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