Navigation

HEAS Data Platform · Materials Science Database

TeAs2

Alexandria ALEX

Alex-ID: agm005481877 · Space group: Imma (#74)

Basic Information

Formula
TeAs2
Alex-ID
agm005481877
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
162.63
ų
Cell a
12.1572
Å
Cell b
12.1572
Å
Cell c
12.1572
Å
α angle
162.68
°
β angle
162.29
°
γ angle
24.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAs2
Te
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
0.2387
eV/atom
Corrected total energy
-23.4494
eV
Raw total energy
-23.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
1.7964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Te3As2 As

Computed at

2023-03-18 05:40:22.824566

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: agm005481877).

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 agm005481877
data_agm005481877
_cell_length_a     12.15721
_cell_length_b     12.15721
_cell_length_c     12.15721
_cell_angle_alpha  162.68166
_cell_angle_beta   162.29333
_cell_angle_gamma  24.86628
_cell_volume       162.63304
_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 0.34836 0.59836 0.75000 1.00000
  Te2 Te 0.65164 0.40164 0.25000 1.00000
  As1 As 0.96688 0.21688 0.75000 1.00000
  As2 As 0.03312 0.78312 0.25000 1.00000
  As3 As 0.79990 0.04990 0.75000 1.00000
  As4 As 0.20010 0.95010 0.25000 1.00000
Get direct link