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TeC4(ClF3)2

Alexandria ALEX

Alex-ID: agm005240242 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TeC4(ClF3)2
Alex-ID
agm005240242
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
506.65
ų
Cell a
7.7065
Å
Cell b
7.7065
Å
Cell c
9.0576
Å
α angle
78.98
°
β angle
78.98
°
γ angle
99.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeC4(ClF3)2
Te
2.00 · 7.7%
C
8.00 · 30.8%
Cl
4.00 · 15.4%
F
12.00 · 46.2%

Energy & Stability

Energy above hull
0.4554
eV/atom
Formation energy
-1.0769
eV/atom
Corrected total energy
-130.1360
eV
Raw total energy
-130.1360
eV

Electronic Structure

Indirect band gap
2.9833
eV
Direct band gap
3.0006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_52_spg15

Decomposition

CF4 TeCl4 TeF4 C

Computed at

2023-05-10 15:06:20.102015

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: agm005240242).

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 agm005240242
data_agm005240242
_cell_length_a     7.70655
_cell_length_b     7.70655
_cell_length_c     9.05761
_cell_angle_alpha  78.98424
_cell_angle_beta   78.98424
_cell_angle_gamma  99.59134
_cell_volume       506.64889
_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 0.57112 0.42888 0.75000 1.00000
  Te2 Te 0.42888 0.57112 0.25000 1.00000
  C1 C 0.42540 0.04710 0.71080 1.00000
  C2 C 0.82429 0.42564 0.81296 1.00000
  C3 C 0.57436 0.17571 0.68704 1.00000
  C4 C 0.04710 0.42540 0.21080 1.00000
  C5 C 0.57460 0.95290 0.28920 1.00000
  C6 C 0.17571 0.57436 0.18704 1.00000
  C7 C 0.95290 0.57460 0.78920 1.00000
  C8 C 0.42564 0.82429 0.31296 1.00000
  Cl1 Cl 0.42256 0.25609 0.02428 1.00000
  Cl2 Cl 0.57744 0.74391 0.97572 1.00000
  Cl3 Cl 0.25609 0.42256 0.52428 1.00000
  Cl4 Cl 0.74391 0.57744 0.47572 1.00000
  F1 F 0.26187 0.05873 0.78092 1.00000
  F2 F 0.73813 0.94127 0.21908 1.00000
  F3 F 0.94127 0.73813 0.71908 1.00000
  F4 F 0.05873 0.26187 0.28092 1.00000
  F5 F 0.15163 0.73527 0.11358 1.00000
  F6 F 0.57484 0.10746 0.33391 1.00000
  F7 F 0.42516 0.89254 0.66609 1.00000
  F8 F 0.73527 0.15163 0.61358 1.00000
  F9 F 0.26473 0.84837 0.38642 1.00000
  F10 F 0.10746 0.57484 0.83391 1.00000
  F11 F 0.89254 0.42516 0.16609 1.00000
  F12 F 0.84837 0.26473 0.88642 1.00000
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