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NaTh2S3

Alexandria ALEX

Alex-ID: agm035224991 · Space group: C2/c (#15)

Basic Information

Formula
NaTh2S3
Alex-ID
agm035224991
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.37
ų
Cell a
7.0197
Å
Cell b
7.0197
Å
Cell c
6.9253
Å
α angle
80.21
°
β angle
99.79
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTh2S3
Na
2.00 · 16.7%
Th
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-2.0386
eV/atom
Corrected total energy
-81.5558
eV
Raw total energy
-77.5750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

Na2ThS3 ThS

Computed at

2025-04-14 04:03:16

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: agm035224991).

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 agm035224991
data_agm035224991
_cell_length_a     7.01974
_cell_length_b     7.01974
_cell_length_c     6.92533
_cell_angle_alpha  80.21256
_cell_angle_beta   99.78744
_cell_angle_gamma  60.13239
_cell_volume       278.37494
_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 0.58228 0.58228 0.75000 1.00000
  Na2 Na 0.41772 0.41772 0.25000 1.00000
  Th1 Th 0.25054 0.25054 0.75000 1.00000
  Th2 Th 0.91640 0.91640 0.75000 1.00000
  Th3 Th 0.08360 0.08360 0.25000 1.00000
  Th4 Th 0.74946 0.74946 0.25000 1.00000
  S1 S 0.33543 0.82639 0.99867 1.00000
  S2 S 0.66457 0.17361 0.00133 1.00000
  S3 S 0.82639 0.33543 0.50133 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.17361 0.66457 0.49867 1.00000
  S6 S 0.50000 0.00000 0.50000 1.00000
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