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La3TePbCl

Alexandria ALEX

Alex-ID: agm005036742 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La3TePbCl
Alex-ID
agm005036742
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
409.88
ų
Cell a
4.6146
Å
Cell b
9.0055
Å
Cell c
10.1835
Å
α angle
104.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TePbCl
La
6.00 · 50.0%
Te
2.00 · 16.7%
Pb
2.00 · 16.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-1.2961
eV/atom
Corrected total energy
-61.3254
eV
Raw total energy
-61.3254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.4087
Total magnetisation
1.7040
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

La2Cl5 La5Pb3Cl La LaTe

Computed at

2022-07-05 15:49:16.700329

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: agm005036742).

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 agm005036742
data_agm005036742
_cell_length_a     4.61459
_cell_length_b     9.00550
_cell_length_c     10.18353
_cell_angle_alpha  104.40858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.88274
_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 0.75000 0.90970 0.12909 1.00000
  La2 La 0.25000 0.09030 0.87091 1.00000
  La3 La 0.25000 0.74670 0.50276 1.00000
  La4 La 0.75000 0.25330 0.49724 1.00000
  La5 La 0.75000 0.41137 0.16139 1.00000
  La6 La 0.25000 0.58863 0.83861 1.00000
  Te1 Te 0.25000 0.66237 0.16208 1.00000
  Te2 Te 0.75000 0.33763 0.83792 1.00000
  Pb1 Pb 0.25000 0.18436 0.22984 1.00000
  Pb2 Pb 0.75000 0.81564 0.77016 1.00000
  Cl1 Cl 0.25000 0.09864 0.58654 1.00000
  Cl2 Cl 0.75000 0.90136 0.41346 1.00000
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