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Cs2PaTlS5

Alexandria ALEX

Alex-ID: agm005159387 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2PaTlS5
Alex-ID
agm005159387
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
630.26
ų
Cell a
4.1794
Å
Cell b
10.3728
Å
Cell c
14.8427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaTlS5
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
Tl
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.4858
eV/atom
Corrected total energy
-95.1739
eV
Raw total energy
-88.5393
eV

Electronic Structure

Indirect band gap
0.7654
eV
Direct band gap
0.7654
eV
DOS at Fermi level
-0.1153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs3PaS8 CsPaS3 Cs3PaS4 Tl2S

Computed at

2023-01-19 13:52:55.923480

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: agm005159387).

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 agm005159387
data_agm005159387
_cell_length_a     4.17939
_cell_length_b     10.37276
_cell_length_c     14.84269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.62235
_cell_volume       630.26475
_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 0.86776 0.73552 0.81676 1.00000
  Cs2 Cs 0.11461 0.22922 0.67944 1.00000
  Cs3 Cs 0.13224 0.26448 0.31676 1.00000
  Cs4 Cs 0.88539 0.77078 0.17944 1.00000
  Pa1 Pa 0.79206 0.58412 0.52046 1.00000
  Pa2 Pa 0.20794 0.41588 0.02046 1.00000
  Tl1 Tl 0.55980 0.11961 0.93431 1.00000
  Tl2 Tl 0.44020 0.88039 0.43431 1.00000
  S1 S 0.32846 0.65692 0.00348 1.00000
  S2 S 0.69399 0.38799 0.90120 1.00000
  S3 S 0.50333 0.00666 0.79303 1.00000
  S4 S 0.29282 0.58564 0.63261 1.00000
  S5 S 0.92975 0.85951 0.54268 1.00000
  S6 S 0.67154 0.34308 0.50348 1.00000
  S7 S 0.30601 0.61201 0.40120 1.00000
  S8 S 0.49667 0.99334 0.29303 1.00000
  S9 S 0.70718 0.41436 0.13261 1.00000
  S10 S 0.07025 0.14049 0.04268 1.00000
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