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LaTeF

Alexandria ALEX

Alex-ID: agm073755787 · Space group: P-6m2 (#187)

Basic Information

Formula
LaTeF
Alex-ID
agm073755787
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
220.06
ų
Cell a
4.3154
Å
Cell b
4.3154
Å
Cell c
13.6449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTeF
La
3.00 · 33.3%
Te
3.00 · 33.3%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.9017
eV/atom
Corrected total energy
-54.5839
eV
Raw total energy
-54.5839
eV

Electronic Structure

Indirect band gap
0.8383
eV
Direct band gap
0.8383
eV
DOS at Fermi level
-0.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_34_spg187

Decomposition

LaTeF

Computed at

2024-12-26 18:25:36

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: agm073755787).

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 agm073755787
data_agm073755787
_cell_length_a     4.31540
_cell_length_b     4.31540
_cell_length_c     13.64494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.06183
_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 0.00000 0.00000 0.83295 1.00000
  La2 La 0.00000 0.00000 0.16705 1.00000
  La3 La 0.33333 0.66667 0.50000 1.00000
  Te1 Te 0.66667 0.33333 0.33347 1.00000
  Te2 Te 0.66667 0.33333 0.66653 1.00000
  Te3 Te 0.66667 0.33333 0.00000 1.00000
  F1 F 0.33333 0.66667 0.83468 1.00000
  F2 F 0.33333 0.66667 0.16532 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
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