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Na3Tl(PS3)2

Alexandria ALEX

Alex-ID: agm049044110 · Space group: C2 (#5)

Basic Information

Formula
Na3Tl(PS3)2
Alex-ID
agm049044110
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
308.32
ų
Cell a
6.6293
Å
Cell b
6.8541
Å
Cell c
8.2068
Å
α angle
80.85
°
β angle
70.97
°
γ angle
61.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl(PS3)2
Na
3.00 · 25.0%
Tl
1.00 · 8.3%
P
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.0617
eV/atom
Corrected total energy
-54.6478
eV
Raw total energy
-50.6670
eV

Electronic Structure

Indirect band gap
2.8473
eV
Direct band gap
2.9368
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_981_spg5

Decomposition

Tl3PS4 P4S3 Na2PS3 TlPS3

Computed at

2025-02-27 12:03:51

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: agm049044110).

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 agm049044110
data_agm049044110
_cell_length_a     6.62935
_cell_length_b     6.85406
_cell_length_c     8.20679
_cell_angle_alpha  80.85225
_cell_angle_beta   70.97439
_cell_angle_gamma  60.99685
_cell_volume       308.31931
_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 0.08860 0.80063 0.29150 1.00000
  Na2 Na 0.42435 0.12841 0.29323 1.00000
  Na3 Na 0.24622 0.48067 0.79154 1.00000
  Tl1 Tl 0.93573 0.10641 0.79289 1.00000
  P1 P 0.81001 0.46672 0.14602 1.00000
  P2 P 0.69996 0.46669 0.43945 1.00000
  S1 S 0.13441 0.18873 0.06565 1.00000
  S2 S 0.65475 0.18834 0.52020 1.00000
  S3 S 0.38121 0.75061 0.51183 1.00000
  S4 S 0.97099 0.46333 0.50669 1.00000
  S5 S 0.84370 0.75094 0.07305 1.00000
  S6 S 0.54307 0.46244 0.07851 1.00000
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