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Te2As4Se3

Alexandria ALEX

Alex-ID: agm005657828 · Space group: C2/c (#15)

Basic Information

Formula
Te2As4Se3
Alex-ID
agm005657828
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
680.56
ų
Cell a
10.4547
Å
Cell b
12.2121
Å
Cell c
12.2121
Å
α angle
69.88
°
β angle
136.53
°
γ angle
136.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2As4Se3
Te
4.00 · 22.2%
As
8.00 · 44.4%
Se
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-70.1534
eV
Raw total energy
-70.1534
eV

Electronic Structure

Indirect band gap
0.2678
eV
Direct band gap
0.3398
eV
DOS at Fermi level
0.8685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_709_spg15

Decomposition

Te2As2Se As2Se3 As

Computed at

2023-06-26 19:36:00.971843

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: agm005657828).

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 agm005657828
data_agm005657828
_cell_length_a     10.45471
_cell_length_b     12.21205
_cell_length_c     12.21206
_cell_angle_alpha  69.88027
_cell_angle_beta   136.53498
_cell_angle_gamma  136.53497
_cell_volume       680.55946
_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 0.65244 0.48236 0.15145 1.00000
  Te2 Te 0.84756 0.84855 0.51764 1.00000
  Te3 Te 0.34756 0.51764 0.84855 1.00000
  Te4 Te 0.15244 0.15145 0.48236 1.00000
  As1 As 0.57288 0.14566 0.08281 1.00000
  As2 As 0.92712 0.91719 0.85434 1.00000
  As3 As 0.42712 0.85434 0.91719 1.00000
  As4 As 0.07288 0.08281 0.14566 1.00000
  As5 As 0.90211 0.20947 0.40560 1.00000
  As6 As 0.59789 0.59440 0.79053 1.00000
  As7 As 0.09789 0.79053 0.59440 1.00000
  As8 As 0.40211 0.40560 0.20947 1.00000
  Se1 Se 0.75990 0.00690 0.83622 1.00000
  Se2 Se 0.74010 0.16378 0.99310 1.00000
  Se3 Se 0.24010 0.99310 0.16378 1.00000
  Se4 Se 0.25990 0.83622 0.00690 1.00000
  Se5 Se 0.75000 0.48146 0.51854 1.00000
  Se6 Se 0.25000 0.51854 0.48146 1.00000
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