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TeAu4

Alexandria ALEX

Alex-ID: agm005407356 · Space group: I4/mmm (#139)

Basic Information

Formula
TeAu4
Alex-ID
agm005407356
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.57
ų
Cell a
7.6137
Å
Cell b
7.6137
Å
Cell c
7.6137
Å
α angle
150.38
°
β angle
150.38
°
γ angle
42.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeAu4
Te
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
0.1601
eV/atom
Corrected total energy
-15.4504
eV
Raw total energy
-15.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1604
eV
DOS at Fermi level
2.7236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

TeAu Au

Computed at

2023-03-17 21:42:50.132078

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: agm005407356).

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 agm005407356
data_agm005407356
_cell_length_a     7.61367
_cell_length_b     7.61367
_cell_length_c     7.61367
_cell_angle_alpha  150.37709
_cell_angle_beta   150.37709
_cell_angle_gamma  42.38815
_cell_volume       107.56725
_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
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
  Au3 Au 0.59739 0.59739 0.00000 1.00000
  Au4 Au 0.40261 0.40261 0.00000 1.00000
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