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LaTe3Cl5

Alexandria ALEX

Alex-ID: agm072814969 · Space group: P1 (#1)

Basic Information

Formula
LaTe3Cl5
Alex-ID
agm072814969
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.34
ų
Cell a
4.3414
Å
Cell b
8.7909
Å
Cell c
11.6158
Å
α angle
98.73
°
β angle
99.71
°
γ angle
122.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTe3Cl5
La
1.00 · 11.1%
Te
3.00 · 33.3%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-1.4986
eV/atom
Corrected total energy
-34.1088
eV
Raw total energy
-34.1088
eV

Electronic Structure

Indirect band gap
1.0835
eV
Direct band gap
1.3690
eV
DOS at Fermi level
-0.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_950_spg8

Decomposition

TeCl4 Te LaCl3

Computed at

2024-09-24 03:30:26.408668

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: agm072814969).

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 agm072814969
data_agm072814969
_cell_length_a     4.34145
_cell_length_b     8.79091
_cell_length_c     11.61580
_cell_angle_alpha  98.72653
_cell_angle_beta   99.70965
_cell_angle_gamma  122.97164
_cell_volume       350.33667
_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 0.37165 0.01125 0.99451 1.00000
  Te1 Te 0.46698 0.63096 0.47382 1.00000
  Te2 Te 0.03559 0.94804 0.38973 1.00000
  Te3 Te 0.67540 0.99474 0.56668 1.00000
  Cl1 Cl 0.99382 0.41815 0.57912 1.00000
  Cl2 Cl 0.31046 0.86077 0.19743 1.00000
  Cl3 Cl 0.39931 0.12071 0.78690 1.00000
  Cl4 Cl 0.18216 0.24691 0.10596 1.00000
  Cl5 Cl 0.56462 0.76848 0.90585 1.00000
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