Navigation

HEAS Data Platform · Materials Science Database

NaTh5S6

Alexandria ALEX

Alex-ID: agm006124347 · Space group: C2/m (#12)

Basic Information

Formula
NaTh5S6
Alex-ID
agm006124347
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.53
ų
Cell a
6.9788
Å
Cell b
6.9841
Å
Cell c
6.9939
Å
α angle
60.05
°
β angle
80.44
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTh5S6
Na
1.00 · 8.3%
S
6.00 · 50.0%
Th
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-2.1034
eV/atom
Corrected total energy
-88.4364
eV
Raw total energy
-84.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Na2ThS3 ThS

Computed at

2023-09-01 22:56:53.312089

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: agm006124347).

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 agm006124347
data_agm006124347
_cell_length_a     6.97877
_cell_length_b     6.98412
_cell_length_c     6.99395
_cell_angle_alpha  60.04648
_cell_angle_beta   80.43788
_cell_angle_gamma  70.56718
_cell_volume       278.53054
_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
  S1 S 0.75641 0.08110 0.32594 1.00000
  S2 S 0.24359 0.59296 0.32594 1.00000
  S3 S 0.24689 0.24483 0.00000 1.00000
  S4 S 0.75311 0.75517 1.00000 1.00000
  S5 S 0.75641 0.40704 0.67406 1.00000
  S6 S 0.24359 0.91890 0.67406 1.00000
  Th1 Th 0.50000 0.16799 0.66401 1.00000
  Th2 Th 1.00000 0.33318 0.33364 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.66682 0.66636 1.00000
  Th5 Th 0.50000 0.83201 0.33599 1.00000
Get direct link