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KPm2TlS4

Alexandria ALEX

Alex-ID: agm044018445 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KPm2TlS4
Alex-ID
agm044018445
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
223.12
ų
Cell a
7.1969
Å
Cell b
4.1598
Å
Cell c
7.8318
Å
α angle
90.00
°
β angle
107.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm2TlS4
K
1.00 · 12.5%
Pm
2.00 · 25.0%
Tl
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.9976
eV/atom
Corrected total energy
-45.4600
eV
Raw total energy
-42.8061
eV

Electronic Structure

Indirect band gap
1.7017
eV
Direct band gap
1.9520
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

K2Pm3TlS6 KPm3(TlS3)2

Computed at

2025-01-07 02:36:56

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: agm044018445).

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 agm044018445
data_agm044018445
_cell_length_a     7.19693
_cell_length_b     4.15977
_cell_length_c     7.83181
_cell_angle_alpha  90.00000
_cell_angle_beta   107.89628
_cell_angle_gamma  90.00000
_cell_volume       223.12053
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  S1 S 0.76455 0.00000 0.29552 1.00000
  S2 S 0.23545 0.00000 0.70448 1.00000
  S3 S 0.26550 0.50000 0.29570 1.00000
  S4 S 0.73450 0.50000 0.70430 1.00000
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