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Np3Tl4PdS8

Alexandria ALEX

Alex-ID: agm004728596 · Space group: R-3m (#166)

Basic Information

Formula
Np3Tl4PdS8
Alex-ID
agm004728596
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.81
ų
Cell a
7.8556
Å
Cell b
8.8346
Å
Cell c
7.8702
Å
α angle
116.49
°
β angle
119.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Tl4PdS8
Np
3.00 · 18.8%
Tl
4.00 · 25.0%
Pd
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-1.1708
eV/atom
Corrected total energy
-105.2328
eV
Raw total energy
-99.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
29.3858
Total magnetisation
9.0168
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Np3S5 NpTlPdS3 Np(TlS)4 Tl2Pd3

Computed at

2022-07-14 08:32:33.719358

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: agm004728596).

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 agm004728596
data_agm004728596
_cell_length_a     7.85555
_cell_length_b     8.83460
_cell_length_c     7.87019
_cell_angle_alpha  116.48740
_cell_angle_beta   119.93848
_cell_angle_gamma  90.00000
_cell_volume       405.81094
_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 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  S1 S 0.23224 0.69330 0.96075 1.00000
  S2 S 0.23421 0.69483 0.46842 1.00000
  S3 S 0.26741 0.30195 0.53482 1.00000
  S4 S 0.72852 0.69330 0.96075 1.00000
  S5 S 0.27148 0.30670 0.03925 1.00000
  S6 S 0.73259 0.69805 0.46518 1.00000
  S7 S 0.76579 0.30517 0.53158 1.00000
  S8 S 0.76776 0.30670 0.03925 1.00000
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