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NaTl2S3

Alexandria ALEX

Alex-ID: agm005689229 · Space group: Immm (#71)

Basic Information

Formula
NaTl2S3
Alex-ID
agm005689229
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
310.72
ų
Cell a
5.9288
Å
Cell b
6.4616
Å
Cell c
9.6811
Å
α angle
75.11
°
β angle
72.17
°
γ angle
62.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2S3
Na
2.00 · 16.7%
Tl
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.6883
eV/atom
Corrected total energy
-45.1275
eV
Raw total energy
-41.1467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.8640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1391_spg71

Decomposition

NaS2 Tl2S

Computed at

2023-08-23 00:18:57.365625

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: agm005689229).

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 agm005689229
data_agm005689229
_cell_length_a     5.92877
_cell_length_b     6.46160
_cell_length_c     9.68109
_cell_angle_alpha  75.10702
_cell_angle_beta   72.16942
_cell_angle_gamma  62.69228
_cell_volume       310.72286
_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 0.00118 0.25000 0.75000 1.00000
  Na2 Na 0.99882 0.75000 0.25000 1.00000
  Tl1 Tl 0.33372 0.74642 0.58576 1.00000
  Tl2 Tl 0.33410 0.24642 0.08576 1.00000
  Tl3 Tl 0.66590 0.75358 0.91424 1.00000
  Tl4 Tl 0.66628 0.25358 0.41424 1.00000
  S1 S 0.49961 0.75000 0.25000 1.00000
  S2 S 0.50039 0.25000 0.75000 1.00000
  S3 S 0.90018 0.15036 0.04942 1.00000
  S4 S 0.09997 0.34964 0.45058 1.00000
  S5 S 0.90003 0.65036 0.54942 1.00000
  S6 S 0.09982 0.84964 0.95058 1.00000
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