Navigation

HEAS Data Platform · Materials Science Database

TeAu5

Alexandria ALEX

Alex-ID: agm005473837 · Space group: P-62m (#189)

Basic Information

Formula
TeAu5
Alex-ID
agm005473837
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
117.41
ų
Cell a
5.2223
Å
Cell b
5.2223
Å
Cell c
4.9712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAu5
Te
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1436
eV/atom
Formation energy
0.1097
eV/atom
Corrected total energy
-18.8701
eV
Raw total energy
-18.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

TeAu Au

Computed at

2023-03-22 01:00:50.489247

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: agm005473837).

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 agm005473837
data_agm005473837
_cell_length_a     5.22227
_cell_length_b     5.22227
_cell_length_c     4.97124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.41238
_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 0.50000 1.00000
  Au1 Au 0.65241 0.00000 0.00000 1.00000
  Au2 Au 0.34759 0.34759 0.00000 1.00000
  Au3 Au 0.00000 0.65241 0.00000 1.00000
  Au4 Au 0.66667 0.33333 0.50000 1.00000
  Au5 Au 0.33333 0.66667 0.50000 1.00000
Get direct link