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TeI3F5

Alexandria ALEX

Alex-ID: agm072236799 · Space group: P1 (#1)

Basic Information

Formula
TeI3F5
Alex-ID
agm072236799
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
265.83
ų
Cell a
5.2594
Å
Cell b
5.6838
Å
Cell c
10.0335
Å
α angle
92.80
°
β angle
112.84
°
γ angle
103.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeI3F5
Te
1.00 · 11.1%
I
3.00 · 33.3%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.6118
eV/atom
Corrected total energy
-29.4008
eV
Raw total energy
-29.4008
eV

Electronic Structure

Indirect band gap
1.4647
eV
Direct band gap
1.5191
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1071_spg8

Decomposition

IF5 I TeF4

Computed at

2024-09-24 09:05:04.267490

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: agm072236799).

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 agm072236799
data_agm072236799
_cell_length_a     5.25942
_cell_length_b     5.68380
_cell_length_c     10.03346
_cell_angle_alpha  92.80400
_cell_angle_beta   112.83963
_cell_angle_gamma  103.27439
_cell_volume       265.82801
_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
  Te1 Te 0.09376 0.02733 0.73468 1.00000
  I1 I 0.40338 0.01269 0.35776 1.00000
  I2 I 0.91401 0.78915 0.09957 1.00000
  I3 I 0.66641 0.40562 0.22278 1.00000
  F1 F 0.75024 0.77970 0.68795 1.00000
  F2 F 0.10596 0.83566 0.56910 1.00000
  F3 F 0.79181 0.18590 0.57124 1.00000
  F4 F 0.98867 0.14436 0.89316 1.00000
  F5 F 0.28575 0.81958 0.86377 1.00000
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