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Te(AsAu)2

Alexandria ALEX

Alex-ID: agm002957780 · Space group: P4/mbm (#127)

Basic Information

Formula
Te(AsAu)2
Alex-ID
agm002957780
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
218.05
ų
Cell a
8.4966
Å
Cell b
8.4966
Å
Cell c
3.0204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(AsAu)2
As
4.00 · 40.0%
Te
2.00 · 20.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
0.2312
eV/atom
Corrected total energy
-35.6792
eV
Raw total energy
-35.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_207_spg127

Decomposition

As2Au TeAu

Computed at

2017-11-06 23:29:21

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: agm002957780).

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 agm002957780
data_agm002957780
_cell_length_a     8.49662
_cell_length_b     8.49662
_cell_length_c     3.02040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.05074
_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
  As1 As 0.29855 0.79855 0.00000 1.00000
  As2 As 0.79855 0.70145 0.00000 1.00000
  As3 As 0.70145 0.20145 0.00000 1.00000
  As4 As 0.20145 0.29855 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.11417 0.61417 0.50000 1.00000
  Au2 Au 0.61417 0.88583 0.50000 1.00000
  Au3 Au 0.88583 0.38583 0.50000 1.00000
  Au4 Au 0.38583 0.11417 0.50000 1.00000
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