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Te6As2Au

Alexandria ALEX

Alex-ID: agm003500403 · Space group: C2/c (#15)

Basic Information

Formula
Te6As2Au
Alex-ID
agm003500403
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
608.89
ų
Cell a
6.5601
Å
Cell b
10.0466
Å
Cell c
10.0466
Å
α angle
67.04
°
β angle
87.55
°
γ angle
87.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6As2Au
Te
12.00 · 66.7%
As
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
0.0847
eV/atom
Corrected total energy
-61.3275
eV
Raw total energy
-61.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
9.1044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_756_spg15

Decomposition

Te3As2 Te2Au Te

Computed at

2022-02-23 11:11:43.480610

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: agm003500403).

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 agm003500403
data_agm003500403
_cell_length_a     6.56011
_cell_length_b     10.04662
_cell_length_c     10.04662
_cell_angle_alpha  67.04237
_cell_angle_beta   87.55137
_cell_angle_gamma  87.55137
_cell_volume       608.89460
_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 0.43396 0.67639 0.57064 1.00000
  Te2 Te 0.06604 0.42936 0.32361 1.00000
  Te3 Te 0.56604 0.32361 0.42936 1.00000
  Te4 Te 0.93396 0.57064 0.67639 1.00000
  Te5 Te 0.83767 0.98660 0.32702 1.00000
  Te6 Te 0.66233 0.67298 0.01340 1.00000
  Te7 Te 0.16233 0.01340 0.67298 1.00000
  Te8 Te 0.33767 0.32702 0.98660 1.00000
  Te9 Te 0.13078 0.77771 0.08733 1.00000
  Te10 Te 0.36922 0.91267 0.22229 1.00000
  Te11 Te 0.86922 0.22229 0.91267 1.00000
  Te12 Te 0.63078 0.08733 0.77771 1.00000
  As1 As 0.24456 0.60346 0.82894 1.00000
  As2 As 0.25544 0.17106 0.39654 1.00000
  As3 As 0.75544 0.39654 0.17106 1.00000
  As4 As 0.74456 0.82894 0.60346 1.00000
  Au1 Au 0.25000 0.17280 0.82720 1.00000
  Au2 Au 0.75000 0.82720 0.17280 1.00000
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