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Pm3Tl3SbTe8

Alexandria ALEX

Alex-ID: agm004699079 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm3Tl3SbTe8
Alex-ID
agm004699079
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
571.56
ų
Cell a
9.0361
Å
Cell b
9.0387
Å
Cell c
9.6177
Å
α angle
118.02
°
β angle
89.98
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Tl3SbTe8
Pm
3.00 · 20.0%
Tl
3.00 · 20.0%
Sb
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.8368
eV/atom
Corrected total energy
-63.1587
eV
Raw total energy
-63.1587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4636
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3D8_42_spg12

Decomposition

TlSbTe2 PmTe3 PmTlTe2 Sb2Te3

Computed at

2022-07-03 03:36:09.149544

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: agm004699079).

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 agm004699079
data_agm004699079
_cell_length_a     9.03608
_cell_length_b     9.03872
_cell_length_c     9.61766
_cell_angle_alpha  118.02103
_cell_angle_beta   89.98457
_cell_angle_gamma  119.99920
_cell_volume       571.55855
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25918 0.51839 0.27747 1.00000
  Te2 Te 0.74082 0.48161 0.72253 1.00000
  Te3 Te 0.76541 0.53079 0.28564 1.00000
  Te4 Te 0.23459 0.46921 0.71436 1.00000
  Te5 Te 0.76536 0.02021 0.28570 1.00000
  Te6 Te 0.23464 0.97979 0.71430 1.00000
  Te7 Te 0.25482 0.02020 0.28578 1.00000
  Te8 Te 0.74518 0.97980 0.71422 1.00000
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