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Te4As

Alexandria ALEX

Alex-ID: agm005407749 · Space group: I4/mmm (#139)

Basic Information

Formula
Te4As
Alex-ID
agm005407749
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.07
ų
Cell a
6.2490
Å
Cell b
6.2490
Å
Cell c
6.2490
Å
α angle
122.32
°
β angle
122.32
°
γ angle
86.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4As
Te
4.00 · 80.0%
As
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4012
eV/atom
Formation energy
0.3935
eV/atom
Corrected total energy
-15.2488
eV
Raw total energy
-15.2488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5965
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4_268_spg139

Decomposition

Te3As2 Te

Computed at

2023-03-17 10:07:11.014243

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: agm005407749).

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 agm005407749
data_agm005407749
_cell_length_a     6.24895
_cell_length_b     6.24895
_cell_length_c     6.24895
_cell_angle_alpha  122.31602
_cell_angle_beta   122.31602
_cell_angle_gamma  86.03326
_cell_volume       166.07260
_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 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Te3 Te 0.68891 0.68891 0.00000 1.00000
  Te4 Te 0.31109 0.31109 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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