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NaThSeS

Alexandria ALEX

Alex-ID: agm005198336 · Space group: R3m (#160)

Basic Information

Formula
NaThSeS
Alex-ID
agm005198336
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
103.76
ų
Cell a
4.0135
Å
Cell b
4.0134
Å
Cell c
7.7909
Å
α angle
89.98
°
β angle
104.93
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaThSeS
Na
1.00 · 25.0%
Th
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-1.7069
eV/atom
Corrected total energy
-23.1869
eV
Raw total energy
-22.5234
eV

Electronic Structure

Indirect band gap
0.5778
eV
Direct band gap
0.8983
eV
DOS at Fermi level
-0.1126
Total magnetisation
1.0004
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

Na2ThSe3 Na2ThS3 ThS

Computed at

2022-07-10 14:46:58.033069

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: agm005198336).

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 agm005198336
data_agm005198336
_cell_length_a     4.01351
_cell_length_b     4.01340
_cell_length_c     7.79089
_cell_angle_alpha  89.98374
_cell_angle_beta   104.92690
_cell_angle_gamma  120.00568
_cell_volume       103.76154
_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 0.13490 0.96511 0.11570 1.00000
  Th1 Th 0.46462 0.13043 0.61013 1.00000
  Se1 Se 0.30074 0.54828 0.86435 1.00000
  S1 S 0.97764 0.38698 0.37948 1.00000
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