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TeAs

Alexandria ALEX

Alex-ID: agm005457758 · Space group: Cm (#8)

Basic Information

Formula
TeAs
Alex-ID
agm005457758
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.65
ų
Cell a
6.0644
Å
Cell b
6.0644
Å
Cell c
9.6574
Å
α angle
81.43
°
β angle
81.43
°
γ angle
34.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAs
Te
3.00 · 50.0%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-22.8759
eV
Raw total energy
-22.8759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3327_spg8

Decomposition

Te3As2 As

Computed at

2023-03-18 06:36:59.838395

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: agm005457758).

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 agm005457758
data_agm005457758
_cell_length_a     6.06437
_cell_length_b     6.06437
_cell_length_c     9.65739
_cell_angle_alpha  81.42619
_cell_angle_beta   81.42619
_cell_angle_gamma  34.49040
_cell_volume       198.65387
_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 0.14789 0.14789 0.90857 1.00000
  Te2 Te 0.92257 0.92257 0.65695 1.00000
  Te3 Te 0.33605 0.33605 0.04645 1.00000
  As1 As 0.24494 0.24494 0.31945 1.00000
  As2 As 0.58722 0.58722 0.58311 1.00000
  As3 As 0.59466 0.59466 0.31881 1.00000
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