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PaTl2AsS5

Alexandria ALEX

Alex-ID: agm005159283 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PaTl2AsS5
Alex-ID
agm005159283
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
531.19
ų
Cell a
4.2227
Å
Cell b
9.2206
Å
Cell c
14.0151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2AsS5
Pa
2.00 · 11.1%
Tl
4.00 · 22.2%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.1102
eV/atom
Corrected total energy
-99.0193
eV
Raw total energy
-92.3847
eV

Electronic Structure

Indirect band gap
1.1357
eV
Direct band gap
1.1378
eV
DOS at Fermi level
-0.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

TlAsS2 PaTlS3

Computed at

2023-01-19 13:53:00.251410

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: agm005159283).

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 agm005159283
data_agm005159283
_cell_length_a     4.22273
_cell_length_b     9.22055
_cell_length_c     14.01514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.23731
_cell_volume       531.19358
_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
  Pa1 Pa 0.79024 0.58048 0.53601 1.00000
  Pa2 Pa 0.20976 0.41952 0.03601 1.00000
  Tl1 Tl 0.87081 0.74162 0.81883 1.00000
  Tl2 Tl 0.09989 0.19979 0.64810 1.00000
  Tl3 Tl 0.12919 0.25838 0.31883 1.00000
  Tl4 Tl 0.90011 0.80021 0.14810 1.00000
  As1 As 0.54945 0.09889 0.93232 1.00000
  As2 As 0.45055 0.90111 0.43232 1.00000
  S1 S 0.34612 0.69225 0.99120 1.00000
  S2 S 0.68054 0.36108 0.91038 1.00000
  S3 S 0.50619 0.01238 0.78641 1.00000
  S4 S 0.27654 0.55309 0.65232 1.00000
  S5 S 0.93442 0.86885 0.54840 1.00000
  S6 S 0.65388 0.30775 0.49120 1.00000
  S7 S 0.31946 0.63892 0.41038 1.00000
  S8 S 0.49381 0.98762 0.28641 1.00000
  S9 S 0.72346 0.44691 0.15232 1.00000
  S10 S 0.06558 0.13115 0.04840 1.00000
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