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Th3NpS4

Alexandria ALEX

Alex-ID: agm006018950 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
Th3NpS4
Alex-ID
agm006018950
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
365.29
ų
Cell a
6.9164
Å
Cell b
6.9398
Å
Cell c
8.0897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3NpS4
Np
2.00 · 12.5%
S
8.00 · 50.0%
Th
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-2.0613
eV/atom
Corrected total energy
-136.4161
eV
Raw total energy
-131.1084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
20.9953
Total magnetisation
8.3966
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Th3NpS4

Computed at

2023-10-06 17:55:22.989966

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: agm006018950).

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 agm006018950
data_agm006018950
_cell_length_a     6.91636
_cell_length_b     6.93983
_cell_length_c     8.08972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.82252
_cell_volume       365.28602
_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 0.75000 0.00000 0.87590 1.00000
  Np2 Np 0.25000 0.00000 0.12410 1.00000
  S1 S 0.99693 0.24687 0.62896 1.00000
  S2 S 0.49939 0.24076 0.87923 1.00000
  S3 S 0.49693 0.24687 0.37104 1.00000
  S4 S 0.99939 0.24076 0.12077 1.00000
  S5 S 0.00061 0.75924 0.87923 1.00000
  S6 S 0.50307 0.75313 0.62896 1.00000
  S7 S 0.50061 0.75924 0.12077 1.00000
  S8 S 0.00307 0.75313 0.37104 1.00000
  Th1 Th 0.75000 0.00000 0.37414 1.00000
  Th2 Th 0.25000 0.00000 0.62586 1.00000
  Th3 Th 0.75000 0.50000 0.62701 1.00000
  Th4 Th 0.75000 0.50000 0.12266 1.00000
  Th5 Th 0.25000 0.50000 0.37299 1.00000
  Th6 Th 0.25000 0.50000 0.87734 1.00000
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