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Tl2PPt6

Alexandria ALEX

Alex-ID: agm005751895 · Space group: C2/m (#12)

Basic Information

Formula
Tl2PPt6
Alex-ID
agm005751895
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.57
ų
Cell a
5.6790
Å
Cell b
5.6555
Å
Cell c
6.0497
Å
α angle
75.23
°
β angle
90.00
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2PPt6
Tl
2.00 · 22.2%
P
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.1335
eV/atom
Corrected total energy
-47.8721
eV
Raw total energy
-47.8721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

TlPPt5 Tl2Pt3 P2Pt5

Computed at

2023-07-09 05:14:23.510002

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: agm005751895).

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 agm005751895
data_agm005751895
_cell_length_a     5.67895
_cell_length_b     5.65553
_cell_length_c     6.04973
_cell_angle_alpha  75.23128
_cell_angle_beta   90.00000
_cell_angle_gamma  120.13713
_cell_volume       160.57176
_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 0.63403 0.26806 0.18389 1.00000
  Tl2 Tl 0.36597 0.73194 0.81611 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88249 0.26881 0.70526 1.00000
  Pt2 Pt 0.87910 0.75819 0.71691 1.00000
  Pt3 Pt 0.38632 0.26881 0.70526 1.00000
  Pt4 Pt 0.11751 0.73119 0.29474 1.00000
  Pt5 Pt 0.12090 0.24181 0.28309 1.00000
  Pt6 Pt 0.61368 0.73119 0.29474 1.00000
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