Navigation

HEAS Data Platform · Materials Science Database

La5Te4Pb

Alexandria ALEX

Alex-ID: agm006101005 · Space group: I4/m (#87)

Basic Information

Formula
La5Te4Pb
Alex-ID
agm006101005
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
346.06
ų
Cell a
6.5076
Å
Cell b
7.9853
Å
Cell c
7.9853
Å
α angle
80.44
°
β angle
65.95
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Te4Pb
La
5.00 · 50.0%
Te
4.00 · 40.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.4282
eV/atom
Corrected total energy
-55.1938
eV
Raw total energy
-55.1938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4917
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

La4Te3Pb LaTe

Computed at

2023-10-18 06:52:07

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: agm006101005).

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 agm006101005
data_agm006101005
_cell_length_a     6.50760
_cell_length_b     7.98531
_cell_length_c     7.98531
_cell_angle_alpha  80.44265
_cell_angle_beta   65.95377
_cell_angle_gamma  65.95377
_cell_volume       346.06073
_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
  La1 La 0.90086 0.39825 0.80189 1.00000
  La2 La 0.29910 0.80189 0.60175 1.00000
  La3 La 0.70275 0.19811 0.39825 1.00000
  La4 La 0.10099 0.60175 0.19811 1.00000
  La5 La 0.50149 0.00000 1.00000 1.00000
  Te1 Te 0.40121 0.40041 0.79901 1.00000
  Te2 Te 0.80162 0.79901 0.59959 1.00000
  Te3 Te 0.20021 0.20099 0.40041 1.00000
  Te4 Te 0.60063 0.59959 0.20099 1.00000
  Pb1 Pb 0.00144 0.00000 1.00000 1.00000
Get direct link