Navigation

HEAS Data Platform · Materials Science Database

CsTl2P2S7

Alexandria ALEX

Alex-ID: agm004589869 · Space group: R32 (#155)

Basic Information

Formula
CsTl2P2S7
Alex-ID
agm004589869
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
382.24
ų
Cell a
6.3274
Å
Cell b
6.3274
Å
Cell c
11.6137
Å
α angle
74.19
°
β angle
74.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2P2S7
Cs
1.00 · 8.3%
Tl
2.00 · 16.7%
P
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.7287
eV/atom
Corrected total energy
-54.0448
eV
Raw total energy
-49.4006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6822
Total magnetisation
0.8424
μB

Additional Information

Prototype ID

AB2C2D7_227_spg155

Decomposition

CsPS6 Tl3PS4 CsPS3 TlPS3

Computed at

2022-06-26 04:30:44.650675

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: agm004589869).

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 agm004589869
data_agm004589869
_cell_length_a     6.32743
_cell_length_b     6.32743
_cell_length_c     11.61368
_cell_angle_alpha  74.19211
_cell_angle_beta   74.19211
_cell_angle_gamma  60.00000
_cell_volume       382.23510
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.68269 0.68269 0.95194 1.00000
  Tl2 Tl 0.31731 0.31731 0.04806 1.00000
  P1 P 0.93123 0.93123 0.20631 1.00000
  P2 P 0.06877 0.06877 0.79369 1.00000
  S1 S 0.21363 0.93730 0.24994 1.00000
  S2 S 0.59914 0.21363 0.24994 1.00000
  S3 S 0.93730 0.59914 0.24994 1.00000
  S4 S 0.40086 0.06270 0.75006 1.00000
  S5 S 0.78637 0.40086 0.75006 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.06270 0.78637 0.75006 1.00000
Get direct link