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Th5NpS6

Alexandria ALEX

Alex-ID: agm006125156 · Space group: C2/m (#12)

Basic Information

Formula
Th5NpS6
Alex-ID
agm006125156
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.33
ų
Cell a
6.9776
Å
Cell b
6.9716
Å
Cell c
6.9541
Å
α angle
59.92
°
β angle
80.48
°
γ angle
70.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5NpS6
Np
1.00 · 8.3%
S
6.00 · 50.0%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.1000
eV/atom
Corrected total energy
-100.0169
eV
Raw total energy
-96.0361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
14.0545
Total magnetisation
4.3296
μB

Additional Information

Prototype ID

AB5C6_185_spg12

Decomposition

Th3NpS4 ThS

Computed at

2023-09-09 21:47:31.983084

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: agm006125156).

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 agm006125156
data_agm006125156
_cell_length_a     6.97755
_cell_length_b     6.97155
_cell_length_c     6.95406
_cell_angle_alpha  59.91675
_cell_angle_beta   80.48239
_cell_angle_gamma  70.73904
_cell_volume       276.32521
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75472 0.08181 0.32708 1.00000
  S2 S 0.24528 0.59111 0.32708 1.00000
  S3 S 0.24774 0.24456 0.00000 1.00000
  S4 S 0.75226 0.75544 1.00000 1.00000
  S5 S 0.75472 0.40889 0.67292 1.00000
  S6 S 0.24528 0.91819 0.67292 1.00000
  Th1 Th 0.50000 0.16889 0.66223 1.00000
  Th2 Th 0.00000 0.33343 0.33314 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 1.00000 0.66657 0.66686 1.00000
  Th5 Th 0.50000 0.83111 0.33777 1.00000
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