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Te6PtAu2

Alexandria ALEX

Alex-ID: agm003499641 · Space group: C2/c (#15)

Basic Information

Formula
Te6PtAu2
Alex-ID
agm003499641
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
525.99
ų
Cell a
7.6881
Å
Cell b
8.7452
Å
Cell c
8.7452
Å
α angle
69.14
°
β angle
76.23
°
γ angle
76.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6PtAu2
Te
12.00 · 66.7%
Pt
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.0159
eV/atom
Corrected total energy
-63.2715
eV
Raw total energy
-63.2715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.2915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1065_spg15

Decomposition

Te2Au Te2Pt

Computed at

2022-05-03 05:25:13.178037

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: agm003499641).

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 agm003499641
data_agm003499641
_cell_length_a     7.68810
_cell_length_b     8.74516
_cell_length_c     8.74516
_cell_angle_alpha  69.14024
_cell_angle_beta   76.23400
_cell_angle_gamma  76.23400
_cell_volume       525.98962
_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 0.52505 0.64525 0.52195 1.00000
  Te2 Te 0.97495 0.47805 0.35475 1.00000
  Te3 Te 0.47495 0.35475 0.47805 1.00000
  Te4 Te 0.02505 0.52195 0.64525 1.00000
  Te5 Te 0.83969 0.95966 0.35428 1.00000
  Te6 Te 0.66031 0.64572 0.04034 1.00000
  Te7 Te 0.16031 0.04034 0.64572 1.00000
  Te8 Te 0.33969 0.35428 0.95966 1.00000
  Te9 Te 0.11175 0.79138 0.04333 1.00000
  Te10 Te 0.38825 0.95667 0.20862 1.00000
  Te11 Te 0.88825 0.20862 0.95667 1.00000
  Te12 Te 0.61175 0.04333 0.79138 1.00000
  Pt1 Pt 0.25000 0.08972 0.91028 1.00000
  Pt2 Pt 0.75000 0.91028 0.08972 1.00000
  Au1 Au 0.25094 0.69392 0.76975 1.00000
  Au2 Au 0.24906 0.23025 0.30608 1.00000
  Au3 Au 0.74906 0.30608 0.23025 1.00000
  Au4 Au 0.75094 0.76975 0.69392 1.00000
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