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NaTl3S2

Alexandria ALEX

Alex-ID: agm005265397 · Space group: Pmc2_1 (#26)

Basic Information

Formula
NaTl3S2
Alex-ID
agm005265397
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
369.42
ų
Cell a
4.2592
Å
Cell b
7.2335
Å
Cell c
11.9905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl3S2
Na
2.00 · 16.7%
Tl
6.00 · 50.0%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.7158
eV/atom
Corrected total energy
-41.9352
eV
Raw total energy
-39.2813
eV

Electronic Structure

Indirect band gap
0.8137
eV
Direct band gap
1.0809
eV
DOS at Fermi level
-0.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Tl2S Na2S

Computed at

2024-10-06 02:50:46

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: agm005265397).

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 agm005265397
data_agm005265397
_cell_length_a     4.25921
_cell_length_b     7.23354
_cell_length_c     11.99053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.41862
_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 0.75000 0.60907 0.11111 1.00000
  Na2 Na 0.75000 0.10907 0.38889 1.00000
  Tl1 Tl 0.25000 0.55399 0.34193 1.00000
  Tl2 Tl 0.25000 0.05399 0.15807 1.00000
  Tl3 Tl 0.75000 0.44443 0.63082 1.00000
  Tl4 Tl 0.75000 0.94443 0.86918 1.00000
  Tl5 Tl 0.25000 0.38870 0.89235 1.00000
  Tl6 Tl 0.25000 0.88870 0.60765 1.00000
  S1 S 0.25000 0.75586 0.99441 1.00000
  S2 S 0.25000 0.25586 0.50559 1.00000
  S3 S 0.75000 0.24795 0.04672 1.00000
  S4 S 0.75000 0.74795 0.45328 1.00000
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