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Tl3Zn2Pt7

Alexandria ALEX

Alex-ID: agm025166264 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Zn2Pt7
Alex-ID
agm025166264
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.23
ų
Cell a
9.0207
Å
Cell b
9.0207
Å
Cell c
9.0207
Å
α angle
35.86
°
β angle
35.86
°
γ angle
35.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Zn2Pt7
Tl
3.00 · 25.0%
Zn
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.1788
eV/atom
Corrected total energy
-54.4175
eV
Raw total energy
-54.4175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Zn3Pt5 ZnPt3 TlPt

Computed at

2025-05-17 16:51:20

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: agm025166264).

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 agm025166264
data_agm025166264
_cell_length_a     9.02068
_cell_length_b     9.02068
_cell_length_c     9.02068
_cell_angle_alpha  35.85783
_cell_angle_beta   35.85783
_cell_angle_gamma  35.85783
_cell_volume       225.22534
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.13821 0.13821 0.13821 1.00000
  Tl3 Tl 0.86179 0.86179 0.86179 1.00000
  Zn1 Zn 0.33501 0.33501 0.33501 1.00000
  Zn2 Zn 0.66499 0.66499 0.66499 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.07685 0.58493 0.58493 1.00000
  Pt3 Pt 0.58493 0.58493 0.07685 1.00000
  Pt4 Pt 0.58493 0.07685 0.58493 1.00000
  Pt5 Pt 0.92315 0.41507 0.41507 1.00000
  Pt6 Pt 0.41507 0.92315 0.41507 1.00000
  Pt7 Pt 0.41507 0.41507 0.92315 1.00000
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