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Pm6ThTl8

Alexandria ALEX

Alex-ID: agm072909415 · Space group: R-3 (#148)

Basic Information

Formula
Pm6ThTl8
Alex-ID
agm072909415
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.38
ų
Cell a
8.2263
Å
Cell b
8.2263
Å
Cell c
8.2263
Å
α angle
69.87
°
β angle
69.87
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ThTl8
Pm
6.00 · 40.0%
Th
1.00 · 6.7%
Tl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.1708
eV/atom
Corrected total energy
-57.4177
eV
Raw total energy
-57.4177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
16.1093
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Pm3Tl5 ThTl PmTl

Computed at

2024-10-07 02:50:39.158265

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: agm072909415).

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 agm072909415
data_agm072909415
_cell_length_a     8.22634
_cell_length_b     8.22634
_cell_length_c     8.22634
_cell_angle_alpha  69.86640
_cell_angle_beta   69.86640
_cell_angle_gamma  69.86640
_cell_volume       474.37798
_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 0.84379 0.58562 0.33623 1.00000
  Pm2 Pm 0.58562 0.33623 0.84379 1.00000
  Pm3 Pm 0.33623 0.84379 0.58562 1.00000
  Pm4 Pm 0.15621 0.41438 0.66377 1.00000
  Pm5 Pm 0.41438 0.66377 0.15621 1.00000
  Pm6 Pm 0.66377 0.15621 0.41438 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.70812 0.70812 0.70812 1.00000
  Tl2 Tl 0.29188 0.29188 0.29188 1.00000
  Tl3 Tl 0.16353 0.58239 0.96191 1.00000
  Tl4 Tl 0.58239 0.96191 0.16353 1.00000
  Tl5 Tl 0.96191 0.16353 0.58239 1.00000
  Tl6 Tl 0.83647 0.41761 0.03809 1.00000
  Tl7 Tl 0.41761 0.03809 0.83647 1.00000
  Tl8 Tl 0.03809 0.83647 0.41761 1.00000
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