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Pm6TlGe2S3

Alexandria ALEX

Alex-ID: agm004595047 · Space group: C2/m (#12)

Basic Information

Formula
Pm6TlGe2S3
Alex-ID
agm004595047
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.13
ų
Cell a
4.1763
Å
Cell b
8.4842
Å
Cell c
9.4902
Å
α angle
106.31
°
β angle
102.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TlGe2S3
Pm
6.00 · 50.0%
Tl
1.00 · 8.3%
Ge
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-1.5024
eV/atom
Corrected total energy
-70.5159
eV
Raw total energy
-68.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_205_spg12

Decomposition

PmTl Pm3Tl5 Pm4Ge3 Pm3GeS2

Computed at

2022-06-29 22:44:07.526524

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: agm004595047).

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 agm004595047
data_agm004595047
_cell_length_a     4.17633
_cell_length_b     8.48418
_cell_length_c     9.49023
_cell_angle_alpha  106.31489
_cell_angle_beta   102.71099
_cell_angle_gamma  90.00000
_cell_volume       314.12833
_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 0.32548 0.91838 0.65096 1.00000
  Pm2 Pm 0.66777 0.57768 0.33553 1.00000
  Pm3 Pm 0.67452 0.08162 0.34904 1.00000
  Pm4 Pm 0.99542 0.27231 0.99084 1.00000
  Pm5 Pm 0.00458 0.72769 0.00916 1.00000
  Pm6 Pm 0.33223 0.42232 0.66447 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83693 0.67635 0.67386 1.00000
  Ge2 Ge 0.16307 0.32365 0.32614 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83250 0.17184 0.66499 1.00000
  S3 S 0.16750 0.82816 0.33501 1.00000
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