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TePtAu2

Alexandria ALEX

Alex-ID: agm002896972 · Space group: I-42d (#122)

Basic Information

Formula
TePtAu2
Alex-ID
agm002896972
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
166.28
ų
Cell a
7.7880
Å
Cell b
7.7880
Å
Cell c
6.1517
Å
α angle
50.73
°
β angle
50.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TePtAu2
Te
2.00 · 25.0%
Au
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3249
eV/atom
Formation energy
0.1597
eV/atom
Corrected total energy
-30.2915
eV
Raw total energy
-30.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
2.6634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

TePt Au

Computed at

2016-03-15 16:15:19

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: agm002896972).

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 agm002896972
data_agm002896972
_cell_length_a     7.78805
_cell_length_b     7.78805
_cell_length_c     6.15166
_cell_angle_alpha  50.72789
_cell_angle_beta   50.72789
_cell_angle_gamma  90.00000
_cell_volume       166.28442
_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 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.63460 0.12500 0.25000 1.00000
  Au2 Au 0.11540 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.36540 0.75000 1.00000
  Au4 Au 0.87500 0.88460 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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