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Tl3Pt7Au2

Alexandria ALEX

Alex-ID: agm024500614 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Pt7Au2
Alex-ID
agm024500614
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.07
ų
Cell a
5.5376
Å
Cell b
5.5376
Å
Cell c
9.3799
Å
α angle
72.83
°
β angle
107.17
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Pt7Au2
Tl
3.00 · 25.0%
Pt
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-56.2476
eV
Raw total energy
-56.2476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Tl2Pt3 PtAu6 Pt

Computed at

2025-05-17 09:38:36

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: agm024500614).

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 agm024500614
data_agm024500614
_cell_length_a     5.53759
_cell_length_b     5.53759
_cell_length_c     9.37989
_cell_angle_alpha  72.83297
_cell_angle_beta   107.16703
_cell_angle_gamma  120.05260
_cell_volume       234.06822
_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
  Tl1 Tl 0.99932 0.00068 0.00016 1.00000
  Tl2 Tl 0.86149 0.13851 0.58562 1.00000
  Tl3 Tl 0.13785 0.86215 0.41480 1.00000
  Pt1 Pt 0.49958 0.50042 0.50020 1.00000
  Pt2 Pt 0.40926 0.08195 0.73737 1.00000
  Pt3 Pt 0.91805 0.59074 0.73737 1.00000
  Pt4 Pt 0.40918 0.59082 0.73743 1.00000
  Pt5 Pt 0.58997 0.91890 0.26301 1.00000
  Pt6 Pt 0.58999 0.41001 0.26299 1.00000
  Pt7 Pt 0.08110 0.41003 0.26301 1.00000
  Au1 Au 0.66596 0.33404 0.00025 1.00000
  Au2 Au 0.33300 0.66700 0.00013 1.00000
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