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La3Te3F2

Alexandria ALEX

Alex-ID: agm003330482 · Space group: Cmcm (#63)

Basic Information

Formula
La3Te3F2
Alex-ID
agm003330482
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
444.23
ų
Cell a
4.2365
Å
Cell b
6.8798
Å
Cell c
16.0195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Te3F2
La
6.00 · 37.5%
Te
6.00 · 37.5%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-2.5048
eV/atom
Corrected total energy
-94.1736
eV
Raw total energy
-94.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
7.6794
Total magnetisation
1.6076
μB

Additional Information

Prototype ID

A2B3C3_126_spg63

Decomposition

LaTeF La7Te8 La2TeF4

Computed at

2022-01-22 19:03:17.005681

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: agm003330482).

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 agm003330482
data_agm003330482
_cell_length_a     4.23652
_cell_length_b     6.87976
_cell_length_c     16.01954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.93253
_cell_volume       444.22652
_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 0.63239 0.26478 0.44996 1.00000
  La2 La 0.36761 0.73522 0.94996 1.00000
  La3 La 0.63239 0.26478 0.05004 1.00000
  La4 La 0.36761 0.73522 0.55004 1.00000
  La5 La 0.36401 0.72803 0.25000 1.00000
  La6 La 0.63599 0.27197 0.75000 1.00000
  Te1 Te 0.94707 0.89415 0.39019 1.00000
  Te2 Te 0.05293 0.10585 0.89019 1.00000
  Te3 Te 0.94707 0.89415 0.10981 1.00000
  Te4 Te 0.05293 0.10585 0.60981 1.00000
  Te5 Te 0.67450 0.34900 0.25000 1.00000
  Te6 Te 0.32550 0.65100 0.75000 1.00000
  F1 F 0.77031 0.54061 0.94262 1.00000
  F2 F 0.22969 0.45939 0.44262 1.00000
  F3 F 0.77031 0.54061 0.55738 1.00000
  F4 F 0.22969 0.45939 0.05738 1.00000
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