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Te7As5I

Alexandria ALEX

Alex-ID: agm005272162 · Space group: Cm (#8)

Basic Information

Formula
Te7As5I
Alex-ID
agm005272162
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
410.37
ų
Cell a
7.8875
Å
Cell b
7.8875
Å
Cell c
14.1042
Å
α angle
70.33
°
β angle
70.33
°
γ angle
29.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te7As5I
Te
7.00 · 53.8%
As
5.00 · 38.5%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.0241
eV/atom
Corrected total energy
-47.1026
eV
Raw total energy
-47.1026
eV

Electronic Structure

Indirect band gap
0.4770
eV
Direct band gap
0.6090
eV
DOS at Fermi level
0.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_0_spg8

Decomposition

Te3As2 TeAsI

Computed at

2023-05-06 12:57:27.075869

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: agm005272162).

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 agm005272162
data_agm005272162
_cell_length_a     7.88749
_cell_length_b     7.88749
_cell_length_c     14.10416
_cell_angle_alpha  70.33101
_cell_angle_beta   70.33101
_cell_angle_gamma  29.92994
_cell_volume       410.36739
_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 0.16586 0.16586 0.63352 1.00000
  Te2 Te 0.82348 0.82348 0.38106 1.00000
  Te3 Te 0.89463 0.89463 0.65771 1.00000
  Te4 Te 0.10768 0.10768 0.32540 1.00000
  Te5 Te 0.48470 0.48470 0.86225 1.00000
  Te6 Te 0.51567 0.51567 0.14700 1.00000
  Te7 Te 0.80497 0.80497 0.09406 1.00000
  As1 As 0.99554 0.99554 0.00787 1.00000
  As2 As 0.67448 0.67448 0.76923 1.00000
  As3 As 0.32636 0.32636 0.22530 1.00000
  As4 As 0.35612 0.35612 0.54750 1.00000
  As5 As 0.63772 0.63772 0.44114 1.00000
  I1 I 0.21279 0.21279 0.90795 1.00000
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