Navigation

HEAS Data Platform · Materials Science Database

Pm6TlSi2Br3

Alexandria ALEX

Alex-ID: agm004596348 · Space group: C2/m (#12)

Basic Information

Formula
Pm6TlSi2Br3
Alex-ID
agm004596348
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.29
ų
Cell a
4.2411
Å
Cell b
8.9002
Å
Cell c
9.7971
Å
α angle
103.03
°
β angle
102.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TlSi2Br3
Pm
6.00 · 50.0%
Tl
1.00 · 8.3%
Si
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.9478
eV/atom
Corrected total energy
-58.1088
eV
Raw total energy
-58.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
6.5236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_305_spg12

Decomposition

Pm5TlSi2 Pm3SiBr3 PmTl

Computed at

2022-07-02 07:25:31.966897

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: agm004596348).

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 agm004596348
data_agm004596348
_cell_length_a     4.24112
_cell_length_b     8.90025
_cell_length_c     9.79711
_cell_angle_alpha  103.02928
_cell_angle_beta   102.50047
_cell_angle_gamma  90.00000
_cell_volume       351.28647
_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 0.33405 0.87867 0.66811 1.00000
  Pm2 Pm 0.67661 0.56817 0.35322 1.00000
  Pm3 Pm 0.66595 0.12133 0.33189 1.00000
  Pm4 Pm 0.01330 0.25787 0.02660 1.00000
  Pm5 Pm 0.98670 0.74213 0.97340 1.00000
  Pm6 Pm 0.32339 0.43183 0.64678 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.83191 0.65836 0.66381 1.00000
  Si2 Si 0.16809 0.34164 0.33619 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83207 0.16343 0.66413 1.00000
  Br3 Br 0.16793 0.83657 0.33587 1.00000
Get direct link