Navigation

HEAS Data Platform · Materials Science Database

Te2Au

Alexandria ALEX

Alex-ID: agm005478392 · Space group: Imma (#74)

Basic Information

Formula
Te2Au
Alex-ID
agm005478392
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
184.09
ų
Cell a
12.0114
Å
Cell b
12.0114
Å
Cell c
12.0114
Å
α angle
160.73
°
β angle
161.21
°
γ angle
27.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Au
Te
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.1276
eV/atom
Corrected total energy
-18.3558
eV
Raw total energy
-18.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0412
eV
DOS at Fermi level
2.9316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2373_spg74

Decomposition

Te2Au

Computed at

2023-03-22 02:11:40.644692

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: agm005478392).

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 agm005478392
data_agm005478392
_cell_length_a     12.01142
_cell_length_b     12.01142
_cell_length_c     12.01142
_cell_angle_alpha  160.73489
_cell_angle_beta   161.20998
_cell_angle_gamma  27.03772
_cell_volume       184.09309
_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 0.95242 0.70242 0.25000 1.00000
  Te2 Te 0.04758 0.29758 0.75000 1.00000
  Te3 Te 0.82483 0.57483 0.25000 1.00000
  Te4 Te 0.17517 0.42517 0.75000 1.00000
  Au1 Au 0.30802 0.05802 0.25000 1.00000
  Au2 Au 0.69198 0.94198 0.75000 1.00000
Get direct link