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Pm6TlTe5

Alexandria ALEX

Alex-ID: agm034267692 · Space group: C2/m (#12)

Basic Information

Formula
Pm6TlTe5
Alex-ID
agm034267692
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.42
ų
Cell a
10.0296
Å
Cell b
10.0296
Å
Cell c
9.0078
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6TlTe5
Pm
6.00 · 50.0%
Tl
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.2522
eV/atom
Corrected total energy
-61.6050
eV
Raw total energy
-61.6050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pm4TlTe3 PmTe

Computed at

2025-03-02 04:48:15

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: agm034267692).

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 agm034267692
data_agm034267692
_cell_length_a     10.02958
_cell_length_b     10.02958
_cell_length_c     9.00776
_cell_angle_alpha  77.04274
_cell_angle_beta   102.95726
_cell_angle_gamma  154.37176
_cell_volume       381.41876
_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 0.33793 0.66207 0.42015 1.00000
  Pm2 Pm 0.66494 0.33506 0.08253 1.00000
  Pm3 Pm 0.66207 0.33793 0.57985 1.00000
  Pm4 Pm 0.99945 0.00055 0.74393 1.00000
  Pm5 Pm 0.00055 0.99945 0.25607 1.00000
  Pm6 Pm 0.33506 0.66494 0.91747 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83084 0.16916 0.66688 1.00000
  Te3 Te 0.16916 0.83084 0.33312 1.00000
  Te4 Te 0.83239 0.16761 0.16597 1.00000
  Te5 Te 0.16761 0.83239 0.83403 1.00000
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