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La3TeCl3

Alexandria ALEX

Alex-ID: agm003548969 · Space group: R-3 (#148)

Basic Information

Formula
La3TeCl3
Alex-ID
agm003548969
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
487.80
ų
Cell a
7.4266
Å
Cell b
7.4266
Å
Cell c
11.0760
Å
α angle
70.41
°
β angle
70.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TeCl3
La
6.00 · 42.9%
Te
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-1.9910
eV/atom
Corrected total energy
-71.2449
eV
Raw total energy
-71.2449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.2962
Total magnetisation
1.3518
μB

Additional Information

Prototype ID

AB3C3_345_spg148

Decomposition

La2Cl5 La LaTe

Computed at

2022-03-23 12:52:46.114488

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: agm003548969).

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 agm003548969
data_agm003548969
_cell_length_a     7.42664
_cell_length_b     7.42664
_cell_length_c     11.07605
_cell_angle_alpha  70.41184
_cell_angle_beta   70.41184
_cell_angle_gamma  60.00000
_cell_volume       487.80386
_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 0.25406 0.62619 0.18022 1.00000
  La2 La 0.93953 0.25406 0.18022 1.00000
  La3 La 0.62619 0.93953 0.18022 1.00000
  La4 La 0.37381 0.06047 0.81978 1.00000
  La5 La 0.06047 0.74594 0.81978 1.00000
  La6 La 0.74594 0.37381 0.81978 1.00000
  Te1 Te 0.33325 0.33325 0.00026 1.00000
  Te2 Te 0.66675 0.66675 0.99974 1.00000
  Cl1 Cl 0.45975 0.76598 0.66237 1.00000
  Cl2 Cl 0.76598 0.11190 0.66237 1.00000
  Cl3 Cl 0.11190 0.45975 0.66237 1.00000
  Cl4 Cl 0.88810 0.54025 0.33763 1.00000
  Cl5 Cl 0.23402 0.88810 0.33763 1.00000
  Cl6 Cl 0.54025 0.23402 0.33763 1.00000
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