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La3TePbI

Alexandria ALEX

Alex-ID: agm005036633 · Space group: P2_1/m (#11)

Basic Information

Formula
La3TePbI
Alex-ID
agm005036633
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
465.83
ų
Cell a
4.4337
Å
Cell b
9.6683
Å
Cell c
10.8678
Å
α angle
89.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TePbI
La
6.00 · 50.0%
Te
2.00 · 16.7%
Pb
2.00 · 16.7%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2534
eV/atom
Formation energy
-0.9055
eV/atom
Corrected total energy
-57.2307
eV
Raw total energy
-57.2307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.0907
Total magnetisation
0.1104
μB

Additional Information

Prototype ID

ABCD3_408_spg11

Decomposition

La4Te3Pb La5Pb3I La2TeI2 La3Pb

Computed at

2022-07-07 15:53:03.008245

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: agm005036633).

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 agm005036633
data_agm005036633
_cell_length_a     4.43373
_cell_length_b     9.66834
_cell_length_c     10.86780
_cell_angle_alpha  89.25636
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.82861
_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 0.86764 0.13948 1.00000
  La2 La 0.25000 0.13236 0.86052 1.00000
  La3 La 0.25000 0.62083 0.43437 1.00000
  La4 La 0.75000 0.37917 0.56563 1.00000
  La5 La 0.75000 0.36825 0.15854 1.00000
  La6 La 0.25000 0.63175 0.84146 1.00000
  Te1 Te 0.25000 0.11658 0.16011 1.00000
  Te2 Te 0.75000 0.88342 0.83989 1.00000
  Pb1 Pb 0.25000 0.61806 0.14200 1.00000
  Pb2 Pb 0.75000 0.38194 0.85800 1.00000
  I1 I 0.25000 0.14298 0.56101 1.00000
  I2 I 0.75000 0.85702 0.43899 1.00000
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