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LaTe3

Alexandria ALEX

Alex-ID: agm005494796 · Space group: I4/mmm (#139)

Basic Information

Formula
LaTe3
Alex-ID
agm005494796
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.73
ų
Cell a
15.6850
Å
Cell b
15.6850
Å
Cell c
15.6850
Å
α angle
163.90
°
β angle
163.90
°
γ angle
22.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTe3
La
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.9243
eV/atom
Corrected total energy
-36.0996
eV
Raw total energy
-36.0996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_992_spg139

Decomposition

LaTe3

Computed at

2023-03-21 04:26:52.473218

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: agm005494796).

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 agm005494796
data_agm005494796
_cell_length_a     15.68502
_cell_length_b     15.68502
_cell_length_c     15.68502
_cell_angle_alpha  163.89914
_cell_angle_beta   163.89914
_cell_angle_gamma  22.84626
_cell_volume       296.72837
_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 0.33352 0.33352 0.00000 1.00000
  La2 La 0.66648 0.66648 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.25000 0.75000 0.50000 1.00000
  Te4 Te 0.75000 0.25000 0.50000 1.00000
  Te5 Te 0.13364 0.13364 0.00000 1.00000
  Te6 Te 0.86636 0.86636 0.00000 1.00000
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