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Pa3(TlTe3)2

Alexandria ALEX

Alex-ID: agm005604103 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(TlTe3)2
Alex-ID
agm005604103
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.55
ų
Cell a
7.4076
Å
Cell b
7.4074
Å
Cell c
8.9507
Å
α angle
82.01
°
β angle
73.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(TlTe3)2
Pa
3.00 · 27.3%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.6680
eV/atom
Corrected total energy
-59.4269
eV
Raw total energy
-59.4269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
15.6257
Total magnetisation
5.0476
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Tl PaTe2

Computed at

2023-06-13 01:00:02.568360

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: agm005604103).

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 agm005604103
data_agm005604103
_cell_length_a     7.40758
_cell_length_b     7.40740
_cell_length_c     8.95073
_cell_angle_alpha  82.00534
_cell_angle_beta   73.84989
_cell_angle_gamma  59.99918
_cell_volume       408.54618
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.33085 0.33829 1.00000 1.00000
  Pa3 Pa 0.66915 0.66171 0.00000 1.00000
  Tl1 Tl 0.16586 0.66828 0.50000 1.00000
  Tl2 Tl 0.83414 0.33172 0.50000 1.00000
  Te1 Te 0.40760 0.67000 0.77904 1.00000
  Te2 Te 0.73655 0.00000 0.78266 1.00000
  Te3 Te 0.07760 0.33000 0.77904 1.00000
  Te4 Te 0.26345 1.00000 0.21734 1.00000
  Te5 Te 0.59240 0.33000 0.22096 1.00000
  Te6 Te 0.92240 0.67000 0.22096 1.00000
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