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Te3AsAu

Alexandria ALEX

Alex-ID: agm003717841 · Space group: P2_1 (#4)

Basic Information

Formula
Te3AsAu
Alex-ID
agm003717841
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
292.02
ų
Cell a
5.8574
Å
Cell b
5.8607
Å
Cell c
8.8641
Å
α angle
89.95
°
β angle
73.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3AsAu
Te
6.00 · 60.0%
As
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
0.1119
eV/atom
Corrected total energy
-33.5852
eV
Raw total energy
-33.5852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0969
eV
DOS at Fermi level
4.0271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5047_spg4

Decomposition

Te3As2 Te2Au As

Computed at

2022-04-15 10:52:53.567241

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: agm003717841).

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 agm003717841
data_agm003717841
_cell_length_a     5.85738
_cell_length_b     5.86068
_cell_length_c     8.86408
_cell_angle_alpha  89.94620
_cell_angle_beta   73.67594
_cell_angle_gamma  89.99351
_cell_volume       292.02159
_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 0.60935 0.67806 0.50642 1.00000
  Te2 Te 0.77314 0.42506 0.17389 1.00000
  Te3 Te 0.07515 0.22528 0.53394 1.00000
  Te4 Te 0.95029 0.72525 0.85169 1.00000
  Te5 Te 0.41626 0.17787 0.87922 1.00000
  Te6 Te 0.25296 0.92570 0.21101 1.00000
  As1 As 0.37055 0.72695 0.92831 1.00000
  As2 As 0.65486 0.22729 0.45736 1.00000
  Au1 Au 0.91648 0.22220 0.87046 1.00000
  Au2 Au 0.10924 0.72236 0.51491 1.00000
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