Navigation

HEAS Data Platform · Materials Science Database

Te2Pb

Alexandria ALEX

Alex-ID: agm005458958 · Space group: Cmcm (#63)

Basic Information

Formula
Te2Pb
Alex-ID
agm005458958
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
204.60
ų
Cell a
7.4146
Å
Cell b
7.4146
Å
Cell c
6.3049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Pb
Te
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.1548
eV/atom
Corrected total energy
-20.9121
eV
Raw total energy
-20.9121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0839
eV
DOS at Fermi level
3.3231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2531_spg63

Decomposition

TePb Te

Computed at

2023-03-22 00:57:31.172093

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: agm005458958).

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 agm005458958
data_agm005458958
_cell_length_a     7.41461
_cell_length_b     7.41461
_cell_length_c     6.30491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.82407
_cell_volume       204.59911
_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 0.18780 0.81220 0.75000 1.00000
  Te2 Te 0.50598 0.49402 0.75000 1.00000
  Te3 Te 0.49402 0.50598 0.25000 1.00000
  Te4 Te 0.81220 0.18780 0.25000 1.00000
  Pb1 Pb 0.84297 0.15703 0.75000 1.00000
  Pb2 Pb 0.15703 0.84297 0.25000 1.00000
Get direct link