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NaTlPS3

Alexandria ALEX

Alex-ID: agm005029554 · Space group: C2/m (#12)

Basic Information

Formula
NaTlPS3
Alex-ID
agm005029554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.70
ų
Cell a
7.1944
Å
Cell b
7.1944
Å
Cell c
9.2533
Å
α angle
54.80
°
β angle
54.80
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTlPS3
Na
2.00 · 16.7%
Tl
2.00 · 16.7%
P
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.8740
eV/atom
Corrected total energy
-53.4431
eV
Raw total energy
-49.4623
eV

Electronic Structure

Indirect band gap
2.0134
eV
Direct band gap
2.2293
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_705_spg12

Decomposition

Tl3PS4 P4S3 Na2PS3 TlPS3

Computed at

2022-07-06 06:11:12.524081

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: agm005029554).

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 agm005029554
data_agm005029554
_cell_length_a     7.19438
_cell_length_b     7.19438
_cell_length_c     9.25329
_cell_angle_alpha  54.79989
_cell_angle_beta   54.79989
_cell_angle_gamma  60.63172
_cell_volume       310.70248
_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 0.25658 0.74342 0.50000 1.00000
  Na2 Na 0.74342 0.25658 0.50000 1.00000
  Tl1 Tl 0.68133 0.68133 0.73330 1.00000
  Tl2 Tl 0.31867 0.31867 0.26670 1.00000
  P1 P 0.03926 0.03926 0.84806 1.00000
  P2 P 0.96074 0.96074 0.15194 1.00000
  S1 S 0.26042 0.26042 0.65261 1.00000
  S2 S 0.18503 0.71983 0.83999 1.00000
  S3 S 0.71983 0.18503 0.83999 1.00000
  S4 S 0.28017 0.81497 0.16001 1.00000
  S5 S 0.81497 0.28017 0.16001 1.00000
  S6 S 0.73958 0.73958 0.34739 1.00000
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