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Na2TlSbS4

Alexandria ALEX

Alex-ID: agm004774547 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Na2TlSbS4
Alex-ID
agm004774547
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
448.73
ų
Cell a
6.1458
Å
Cell b
7.4059
Å
Cell c
9.8588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2TlSbS4
Na
4.00 · 25.0%
Tl
2.00 · 12.5%
Sb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.9083
eV/atom
Corrected total energy
-65.8064
eV
Raw total energy
-60.4987
eV

Electronic Structure

Indirect band gap
1.2419
eV
Direct band gap
1.3374
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_539_spg31

Decomposition

Na3SbS3 NaS2 NaSbS2 Tl2S

Computed at

2023-01-26 08:59:36.616305

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: agm004774547).

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 agm004774547
data_agm004774547
_cell_length_a     6.14581
_cell_length_b     7.40593
_cell_length_c     9.85884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.72903
_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 0.45099 0.31980 0.24434 1.00000
  Na2 Na 0.45099 0.31980 0.75566 1.00000
  Na3 Na 0.95099 0.68020 0.74434 1.00000
  Na4 Na 0.95099 0.68020 0.25566 1.00000
  Tl1 Tl 0.46909 0.82850 0.50000 1.00000
  Tl2 Tl 0.96909 0.17150 0.00000 1.00000
  Sb1 Sb 0.98199 0.19590 0.50000 1.00000
  Sb2 Sb 0.48199 0.80410 0.00000 1.00000
  S1 S 0.41633 0.12708 0.00000 1.00000
  S2 S 0.91633 0.87292 0.50000 1.00000
  S3 S 0.38192 0.18116 0.50000 1.00000
  S4 S 0.88192 0.81884 0.00000 1.00000
  S5 S 0.42431 0.70489 0.74305 1.00000
  S6 S 0.92431 0.29511 0.24305 1.00000
  S7 S 0.92431 0.29511 0.75695 1.00000
  S8 S 0.42431 0.70489 0.25695 1.00000
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