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TlPt5

Alexandria ALEX

Alex-ID: agm097301035 · Space group: P6/mmm (#191)

Basic Information

Formula
TlPt5
Alex-ID
agm097301035
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
102.37
ų
Cell a
4.5839
Å
Cell b
4.5839
Å
Cell c
5.6257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPt5
Tl
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
0.1179
eV/atom
Corrected total energy
-32.0990
eV
Raw total energy
-32.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1249_spg8

Decomposition

Tl2Pt3 Pt

Computed at

2025-04-03 20:00:15

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: agm097301035).

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 agm097301035
data_agm097301035
_cell_length_a     4.58387
_cell_length_b     4.58387
_cell_length_c     5.62574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.37054
_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 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.75961 1.00000
  Pt2 Pt 0.66667 0.33333 0.24039 1.00000
  Pt3 Pt 0.66667 0.33333 0.75961 1.00000
  Pt4 Pt 0.33333 0.66667 0.24039 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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