Navigation

HEAS Data Platform · Materials Science Database

Te5Au3

Alexandria ALEX

Alex-ID: agm005490239 · Space group: Cmmm (#65)

Basic Information

Formula
Te5Au3
Alex-ID
agm005490239
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.07
ų
Cell a
7.7999
Å
Cell b
7.7999
Å
Cell c
4.0628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Au3
Te
5.00 · 62.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3153
eV/atom
Formation energy
0.2263
eV/atom
Corrected total energy
-23.7299
eV
Raw total energy
-23.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_91_spg65

Decomposition

Te2Au TeAu

Computed at

2023-03-19 04:46:37.642783

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: agm005490239).

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 agm005490239
data_agm005490239
_cell_length_a     7.79991
_cell_length_b     7.79991
_cell_length_c     4.06280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.08204
_cell_volume       220.07391
_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 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.27499 0.27499 0.50000 1.00000
  Te5 Te 0.72501 0.72501 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.70551 0.29449 0.50000 1.00000
  Au3 Au 0.29449 0.70551 0.50000 1.00000
Get direct link