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Te3As4

Alexandria ALEX

Alex-ID: agm005487997 · Space group: I4/mmm (#139)

Basic Information

Formula
Te3As4
Alex-ID
agm005487997
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.15
ų
Cell a
15.1485
Å
Cell b
15.1485
Å
Cell c
15.1485
Å
α angle
166.26
°
β angle
166.26
°
γ angle
19.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3As4
Te
3.00 · 42.9%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
0.1960
eV/atom
Corrected total energy
-26.6511
eV
Raw total energy
-26.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
3.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_122_spg139

Decomposition

Te3As2 As

Computed at

2023-03-17 22:59:13.740530

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: agm005487997).

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 agm005487997
data_agm005487997
_cell_length_a     15.14852
_cell_length_b     15.14852
_cell_length_c     15.14852
_cell_angle_alpha  166.25784
_cell_angle_beta   166.25784
_cell_angle_gamma  19.48151
_cell_volume       196.14910
_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 0.00000 1.00000
  Te2 Te 0.70558 0.70558 0.00000 1.00000
  Te3 Te 0.29442 0.29442 0.00000 1.00000
  As1 As 0.90406 0.90406 0.00000 1.00000
  As2 As 0.09594 0.09594 0.00000 1.00000
  As3 As 0.61792 0.61792 0.00000 1.00000
  As4 As 0.38208 0.38208 0.00000 1.00000
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