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Te3As

Alexandria ALEX

Alex-ID: agm005490840 · Space group: Cmcm (#63)

Basic Information

Formula
Te3As
Alex-ID
agm005490840
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
272.83
ų
Cell a
9.6804
Å
Cell b
9.6804
Å
Cell c
3.9077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3As
Te
6.00 · 75.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
0.1626
eV/atom
Corrected total energy
-26.8482
eV
Raw total energy
-26.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_988_spg63

Decomposition

Te3As2 Te

Computed at

2023-03-18 08:34:38.220935

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: agm005490840).

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 agm005490840
data_agm005490840
_cell_length_a     9.68035
_cell_length_b     9.68035
_cell_length_c     3.90771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.83584
_cell_volume       272.83203
_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 0.16109 0.83891 0.25000 1.00000
  Te2 Te 0.83891 0.16109 0.75000 1.00000
  Te3 Te 0.16576 0.39216 0.25000 1.00000
  Te4 Te 0.83424 0.60784 0.75000 1.00000
  Te5 Te 0.39216 0.16576 0.75000 1.00000
  Te6 Te 0.60784 0.83424 0.25000 1.00000
  As1 As 0.67704 0.32296 0.25000 1.00000
  As2 As 0.32296 0.67704 0.75000 1.00000
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