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Na4Th3S8

Alexandria ALEX

Alex-ID: agm005706157 · Space group: R-3m (#166)

Basic Information

Formula
Na4Th3S8
Alex-ID
agm005706157
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
429.88
ų
Cell a
8.3328
Å
Cell b
8.3328
Å
Cell c
8.6169
Å
α angle
61.08
°
β angle
61.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Th3S8
Na
4.00 · 26.7%
Th
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-2.0090
eV/atom
Corrected total energy
-90.6972
eV
Raw total energy
-85.3895
eV

Electronic Structure

Indirect band gap
2.8034
eV
Direct band gap
2.8904
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Na2ThS3 ThS2

Computed at

2023-06-29 18:16:53.311584

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: agm005706157).

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 agm005706157
data_agm005706157
_cell_length_a     8.33277
_cell_length_b     8.33277
_cell_length_c     8.61694
_cell_angle_alpha  61.08490
_cell_angle_beta   61.08490
_cell_angle_gamma  60.00000
_cell_volume       429.88021
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.36125 0.36125 0.91625 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.63875 0.63875 0.08375 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  S1 S 0.23498 0.23498 0.29506 1.00000
  S2 S 0.21914 0.74587 0.28912 1.00000
  S3 S 0.74587 0.74587 0.28912 1.00000
  S4 S 0.74587 0.21914 0.28912 1.00000
  S5 S 0.76502 0.76502 0.70494 1.00000
  S6 S 0.78086 0.25413 0.71088 1.00000
  S7 S 0.25413 0.25413 0.71088 1.00000
  S8 S 0.25413 0.78086 0.71088 1.00000
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