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Pm8Tl6Te

Alexandria ALEX

Alex-ID: agm072910941 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Tl6Te
Alex-ID
agm072910941
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.88
ų
Cell a
8.2752
Å
Cell b
8.2752
Å
Cell c
8.2752
Å
α angle
71.54
°
β angle
71.54
°
γ angle
71.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Tl6Te
Pm
8.00 · 53.3%
Tl
6.00 · 40.0%
Te
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1374
eV/atom
Formation energy
-0.3750
eV/atom
Corrected total energy
-60.9693
eV
Raw total energy
-60.9693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
17.3030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pm5Tl4 Pm4TlTe3 PmTl

Computed at

2024-10-08 09:37:15.303649

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: agm072910941).

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 agm072910941
data_agm072910941
_cell_length_a     8.27524
_cell_length_b     8.27524
_cell_length_c     8.27524
_cell_angle_alpha  71.53702
_cell_angle_beta   71.53702
_cell_angle_gamma  71.53702
_cell_volume       494.88295
_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 0.29935 0.29935 0.29935 1.00000
  Pm2 Pm 0.70065 0.70065 0.70065 1.00000
  Pm3 Pm 0.83932 0.10269 0.35293 1.00000
  Pm4 Pm 0.35293 0.83932 0.10269 1.00000
  Pm5 Pm 0.10269 0.35293 0.83932 1.00000
  Pm6 Pm 0.16068 0.89731 0.64707 1.00000
  Pm7 Pm 0.64707 0.16068 0.89731 1.00000
  Pm8 Pm 0.89731 0.64707 0.16068 1.00000
  Tl1 Tl 0.09465 0.65927 0.45179 1.00000
  Tl2 Tl 0.45179 0.09465 0.65927 1.00000
  Tl3 Tl 0.65927 0.45179 0.09465 1.00000
  Tl4 Tl 0.90535 0.34073 0.54821 1.00000
  Tl5 Tl 0.54821 0.90535 0.34073 1.00000
  Tl6 Tl 0.34073 0.54821 0.90535 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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