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TeF

Alexandria ALEX

Alex-ID: agm004444693 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
TeF
Alex-ID
agm004444693
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
703.53
ų
Cell a
8.4814
Å
Cell b
10.3469
Å
Cell c
8.0169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeF
Te
16.00 · 50.0%
F
16.00 · 50.0%

Energy & Stability

Energy above hull
0.4294
eV/atom
Formation energy
-1.1287
eV/atom
Corrected total energy
-109.1138
eV
Raw total energy
-109.1138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2190_spg70

Decomposition

TeF4 Te

Computed at

2022-05-30 05:23:42.658060

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: agm004444693).

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 agm004444693
data_agm004444693
_cell_length_a     8.48140
_cell_length_b     10.34691
_cell_length_c     8.01690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       703.53339
_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 0.00000 0.00000 0.32634 1.00000
  Te2 Te 0.00000 0.00000 0.67366 1.00000
  Te3 Te 0.25000 0.75000 0.92366 1.00000
  Te4 Te 0.25000 0.75000 0.57634 1.00000
  Te5 Te 0.00000 0.50000 0.82634 1.00000
  Te6 Te 0.00000 0.50000 0.17366 1.00000
  Te7 Te 0.25000 0.25000 0.42366 1.00000
  Te8 Te 0.25000 0.25000 0.07634 1.00000
  Te9 Te 0.50000 0.00000 0.82634 1.00000
  Te10 Te 0.50000 0.00000 0.17366 1.00000
  Te11 Te 0.75000 0.75000 0.42366 1.00000
  Te12 Te 0.75000 0.75000 0.07634 1.00000
  Te13 Te 0.50000 0.50000 0.32634 1.00000
  Te14 Te 0.50000 0.50000 0.67366 1.00000
  Te15 Te 0.75000 0.25000 0.92366 1.00000
  Te16 Te 0.75000 0.25000 0.57634 1.00000
  F1 F 0.00000 0.18168 0.00000 1.00000
  F2 F 0.00000 0.81832 0.00000 1.00000
  F3 F 0.25000 0.56832 0.25000 1.00000
  F4 F 0.25000 0.93168 0.25000 1.00000
  F5 F 0.00000 0.68168 0.50000 1.00000
  F6 F 0.00000 0.31832 0.50000 1.00000
  F7 F 0.25000 0.06832 0.75000 1.00000
  F8 F 0.25000 0.43168 0.75000 1.00000
  F9 F 0.50000 0.18168 0.50000 1.00000
  F10 F 0.50000 0.81832 0.50000 1.00000
  F11 F 0.75000 0.56832 0.75000 1.00000
  F12 F 0.75000 0.93168 0.75000 1.00000
  F13 F 0.50000 0.68168 0.00000 1.00000
  F14 F 0.50000 0.31832 0.00000 1.00000
  F15 F 0.75000 0.06832 0.25000 1.00000
  F16 F 0.75000 0.43168 0.25000 1.00000
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