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Pr10(TlTe)3

Alexandria ALEX

Alex-ID: agm005669589 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pr10(TlTe)3
Alex-ID
agm005669589
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
515.07
ų
Cell a
6.6626
Å
Cell b
9.4481
Å
Cell c
9.4481
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10(TlTe)3
Pr
10.00 · 62.5%
Tl
3.00 · 18.8%
Te
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.6980
eV/atom
Corrected total energy
-75.5309
eV
Raw total energy
-75.5309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.5682
Total magnetisation
0.6602
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Pr4TlTe3 Pr5Tl3 Pr

Computed at

2023-06-19 15:16:58.395574

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: agm005669589).

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 agm005669589
data_agm005669589
_cell_length_a     6.66263
_cell_length_b     9.44812
_cell_length_c     9.44813
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.07122
_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
  Pr1 Pr 0.24720 0.66667 0.33333 1.00000
  Pr2 Pr 0.24720 0.33333 0.66667 1.00000
  Pr3 Pr 0.75280 0.33333 0.66667 1.00000
  Pr4 Pr 0.75280 0.66667 0.33333 1.00000
  Pr5 Pr 0.50000 0.00000 0.75570 1.00000
  Pr6 Pr 0.50000 0.75570 1.00000 1.00000
  Pr7 Pr 0.50000 0.24430 0.24430 1.00000
  Pr8 Pr 0.00000 1.00000 0.24599 1.00000
  Pr9 Pr 0.00000 0.24599 0.00000 1.00000
  Pr10 Pr 0.00000 0.75401 0.75401 1.00000
  Tl1 Tl 0.50000 1.00000 0.39016 1.00000
  Tl2 Tl 0.50000 0.39016 0.00000 1.00000
  Tl3 Tl 0.50000 0.60984 0.60984 1.00000
  Te1 Te 0.00000 0.00000 0.61577 1.00000
  Te2 Te 0.00000 0.61577 1.00000 1.00000
  Te3 Te 0.00000 0.38423 0.38423 1.00000
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