Navigation

HEAS Data Platform · Materials Science Database

Te4As2Pb

Alexandria ALEX

Alex-ID: agm003454113 · Space group: Cmcm (#63)

Basic Information

Formula
Te4As2Pb
Alex-ID
agm003454113
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
431.97
ų
Cell a
4.2092
Å
Cell b
7.2653
Å
Cell c
14.7584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4As2Pb
Te
8.00 · 57.1%
As
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-52.0082
eV
Raw total energy
-52.0082
eV

Electronic Structure

Indirect band gap
0.0858
eV
Direct band gap
0.0858
eV
DOS at Fermi level
3.6854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Te3As2 TePb

Computed at

2022-02-16 01:37:10.565436

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: agm003454113).

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 agm003454113
data_agm003454113
_cell_length_a     4.20919
_cell_length_b     7.26527
_cell_length_c     14.75842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.83871
_cell_volume       431.97433
_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
  Te1 Te 0.76876 0.53751 0.11371 1.00000
  Te2 Te 0.76876 0.53751 0.38629 1.00000
  Te3 Te 0.23124 0.46249 0.88629 1.00000
  Te4 Te 0.23124 0.46249 0.61371 1.00000
  Te5 Te 0.92158 0.84316 0.75000 1.00000
  Te6 Te 0.07842 0.15684 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
  As1 As 0.14219 0.28437 0.44391 1.00000
  As2 As 0.85781 0.71563 0.94391 1.00000
  As3 As 0.14219 0.28437 0.05609 1.00000
  As4 As 0.85781 0.71563 0.55609 1.00000
  Pb1 Pb 0.57573 0.15146 0.75000 1.00000
  Pb2 Pb 0.42427 0.84854 0.25000 1.00000
Get direct link