Navigation

HEAS Data Platform · Materials Science Database

Pm8TePb5

Alexandria ALEX

Alex-ID: agm006104239 · Space group: I-4 (#82)

Basic Information

Formula
Pm8TePb5
Alex-ID
agm006104239
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
442.13
ų
Cell a
8.3124
Å
Cell b
8.3124
Å
Cell c
8.3124
Å
α angle
109.49
°
β angle
109.42
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8TePb5
Pm
8.00 · 57.1%
Te
1.00 · 7.1%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.6806
eV/atom
Corrected total energy
-69.2171
eV
Raw total energy
-69.2171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
11.7669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Pm4Pb3 Pm3Te2Pb Pm5Pb3

Computed at

2023-08-11 08:30:38.130062

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: agm006104239).

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 agm006104239
data_agm006104239
_cell_length_a     8.31235
_cell_length_b     8.31235
_cell_length_c     8.31235
_cell_angle_alpha  109.49497
_cell_angle_beta   109.42371
_cell_angle_gamma  109.49498
_cell_volume       442.12978
_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 0.12444 0.74754 0.01531 1.00000
  Pm2 Pm 0.98469 0.10913 0.73223 1.00000
  Pm3 Pm 0.76414 0.24850 0.37277 1.00000
  Pm4 Pm 0.62723 0.39137 0.87573 1.00000
  Pm5 Pm 0.48436 0.60863 0.23586 1.00000
  Pm6 Pm 0.62309 0.89087 0.87556 1.00000
  Pm7 Pm 0.26777 0.25246 0.37691 1.00000
  Pm8 Pm 0.12427 0.75150 0.51564 1.00000
  Te1 Te 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.00102 0.37451 0.12486 1.00000
  Pb2 Pb 0.87514 0.87616 0.24966 1.00000
  Pb3 Pb 0.75034 0.62549 0.62651 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.37349 0.12384 0.99898 1.00000
Get direct link