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NpTl3(SnS3)2

Alexandria ALEX

Alex-ID: agm004635286 · Space group: C2/m (#12)

Basic Information

Formula
NpTl3(SnS3)2
Alex-ID
agm004635286
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.30
ų
Cell a
7.1885
Å
Cell b
7.1885
Å
Cell c
7.6573
Å
α angle
98.89
°
β angle
98.89
°
γ angle
119.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl3(SnS3)2
Np
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.9756
eV/atom
Corrected total energy
-64.5170
eV
Raw total energy
-60.5362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.6383
Total magnetisation
1.9979
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Np2Tl2SnS6 Tl4SnS4 SnS

Computed at

2022-06-30 04:34:10.871737

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: agm004635286).

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 agm004635286
data_agm004635286
_cell_length_a     7.18845
_cell_length_b     7.18845
_cell_length_c     7.65725
_cell_angle_alpha  98.88950
_cell_angle_beta   98.88950
_cell_angle_gamma  119.62789
_cell_volume       327.30041
_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
  Tl1 Tl 0.16946 0.83054 0.50000 1.00000
  Tl2 Tl 0.83054 0.16946 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33312 0.66688 0.00000 1.00000
  Sn2 Sn 0.66688 0.33312 0.00000 1.00000
  S1 S 0.93551 0.62858 0.80367 1.00000
  S2 S 0.76366 0.76366 0.20575 1.00000
  S3 S 0.06449 0.37142 0.19633 1.00000
  S4 S 0.62858 0.93551 0.80367 1.00000
  S5 S 0.23634 0.23634 0.79425 1.00000
  S6 S 0.37142 0.06449 0.19633 1.00000
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