Navigation

HEAS Data Platform · Materials Science Database

Te4As2Pb

Alexandria ALEX

Alex-ID: agm002136121 · Space group: R-3m (#166)

Basic Information

Formula
Te4As2Pb
Alex-ID
agm002136121
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.62
ų
Cell a
4.2312
Å
Cell b
4.2312
Å
Cell c
14.0556
Å
α angle
81.39
°
β angle
81.39
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4As2Pb
Pb
1.00 · 14.3%
As
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.0912
eV/atom
Corrected total energy
-26.2127
eV
Raw total energy
-26.2127
eV

Electronic Structure

Indirect band gap
0.3908
eV
Direct band gap
0.4838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_167_spg166

Decomposition

Te3As2 TePb

Computed at

2018-05-27 01:32:01

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: agm002136121).

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 agm002136121
data_agm002136121
_cell_length_a     4.23117
_cell_length_b     4.23117
_cell_length_c     14.05562
_cell_angle_alpha  81.38919
_cell_angle_beta   81.38918
_cell_angle_gamma  59.99195
_cell_volume       214.62316
_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
  Pb1 Pb 0.00005 0.00005 1.00000 1.00000
  As1 As 0.42751 0.42751 0.71693 1.00000
  As2 As 0.57253 0.57253 0.28307 1.00000
  Te1 Te 0.13031 0.13031 0.60804 1.00000
  Te2 Te 0.28227 0.28227 0.15351 1.00000
  Te3 Te 0.71774 0.71774 0.84649 1.00000
  Te4 Te 0.86967 0.86967 0.39196 1.00000
Get direct link