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Na9Tl2S

Alexandria ALEX

Alex-ID: agm101794895 · Space group: Pm (#6)

Basic Information

Formula
Na9Tl2S
Alex-ID
agm101794895
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
366.57
ų
Cell a
3.9055
Å
Cell b
11.3730
Å
Cell c
9.6248
Å
α angle
120.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na9Tl2S
Na
9.00 · 75.0%
Tl
2.00 · 16.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.2918
eV/atom
Corrected total energy
-24.2332
eV
Raw total energy
-23.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_678_spg8

Decomposition

Na5Tl2 Na2S Na

Computed at

2025-05-20 08:19:01

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: agm101794895).

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 agm101794895
data_agm101794895
_cell_length_a     3.90553
_cell_length_b     11.37302
_cell_length_c     9.62477
_cell_angle_alpha  120.96930
_cell_angle_beta   90.00273
_cell_angle_gamma  90.00122
_cell_volume       366.56542
_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 0.29151 0.73438 0.15285 1.00000
  Na2 Na 0.79160 0.46207 0.92013 1.00000
  Na3 Na 0.79180 0.51039 0.59281 1.00000
  Na4 Na 0.29170 0.36916 0.19186 1.00000
  Na5 Na 0.79177 0.13857 0.86328 1.00000
  Na6 Na 0.79199 0.15462 0.25748 1.00000
  Na7 Na 0.79162 0.86668 0.95337 1.00000
  Na8 Na 0.79168 0.97427 0.45430 1.00000
  Na9 Na 0.29158 0.83543 0.65335 1.00000
  Tl1 Tl 0.79144 0.63845 0.34882 1.00000
  Tl2 Tl 0.29156 0.25306 0.60601 1.00000
  S1 S 0.29175 0.06292 0.00575 1.00000
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