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Pm2Pa(TlS3)2

Alexandria ALEX

Alex-ID: agm004586830 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pa(TlS3)2
Alex-ID
agm004586830
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.54
ų
Cell a
7.1013
Å
Cell b
7.1013
Å
Cell c
7.9301
Å
α angle
98.74
°
β angle
98.74
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pa(TlS3)2
Pm
2.00 · 18.2%
Pa
1.00 · 9.1%
Tl
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.8641
eV/atom
Corrected total energy
-69.0026
eV
Raw total energy
-65.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
3.2546
Total magnetisation
1.0687
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Pm2PaS5 PaTl3S4 PmTlS2 Tl

Computed at

2022-06-25 01:28:59.250283

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: agm004586830).

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 agm004586830
data_agm004586830
_cell_length_a     7.10128
_cell_length_b     7.10128
_cell_length_c     7.93007
_cell_angle_alpha  98.73913
_cell_angle_beta   98.73913
_cell_angle_gamma  119.84366
_cell_volume       330.54392
_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
  Pm1 Pm 0.33383 0.66617 0.50000 1.00000
  Pm2 Pm 0.66617 0.33383 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.83147 0.16853 0.00000 1.00000
  Tl2 Tl 0.16853 0.83147 0.00000 1.00000
  S1 S 0.74909 0.74909 0.69858 1.00000
  S2 S 0.06388 0.38683 0.69614 1.00000
  S3 S 0.25091 0.25091 0.30142 1.00000
  S4 S 0.38683 0.06388 0.69614 1.00000
  S5 S 0.93612 0.61317 0.30386 1.00000
  S6 S 0.61317 0.93612 0.30386 1.00000
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