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LiTeF5

Alexandria ALEX

Alex-ID: agm005753772 · Space group: Cc (#9)

Basic Information

Formula
LiTeF5
Alex-ID
agm005753772
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
242.66
ų
Cell a
5.7807
Å
Cell b
5.7807
Å
Cell c
9.4185
Å
α angle
61.43
°
β angle
61.43
°
γ angle
78.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTeF5
Li
2.00 · 14.3%
Te
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7204
eV/atom
Corrected total energy
-62.4026
eV
Raw total energy
-62.4026
eV

Electronic Structure

Indirect band gap
5.1851
eV
Direct band gap
5.2304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_840_spg9

Decomposition

LiTeF5

Computed at

2023-07-14 09:21:48.298117

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: agm005753772).

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 agm005753772
data_agm005753772
_cell_length_a     5.78066
_cell_length_b     5.78066
_cell_length_c     9.41848
_cell_angle_alpha  61.43172
_cell_angle_beta   61.43172
_cell_angle_gamma  78.07701
_cell_volume       242.65622
_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
  Li1 Li 0.38971 0.58651 0.73366 1.00000
  Li2 Li 0.58651 0.38971 0.23366 1.00000
  Te1 Te 0.01716 0.95890 0.01854 1.00000
  Te2 Te 0.95890 0.01716 0.51854 1.00000
  F1 F 0.32882 0.21579 0.85103 1.00000
  F2 F 0.25373 0.78372 0.56003 1.00000
  F3 F 0.21579 0.32882 0.35103 1.00000
  F4 F 0.96790 0.11101 0.80634 1.00000
  F5 F 0.23727 0.70772 0.91505 1.00000
  F6 F 0.78372 0.25373 0.06003 1.00000
  F7 F 0.11101 0.96790 0.30634 1.00000
  F8 F 0.74967 0.69209 0.61536 1.00000
  F9 F 0.70772 0.23727 0.41505 1.00000
  F10 F 0.69209 0.74967 0.11536 1.00000
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