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KTlPt3

Alexandria ALEX

Alex-ID: agm005847784 · Space group: R-3m (#166)

Basic Information

Formula
KTlPt3
Alex-ID
agm005847784
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.72
ų
Cell a
5.5530
Å
Cell b
5.5530
Å
Cell c
8.7953
Å
α angle
71.60
°
β angle
71.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlPt3
K
2.00 · 20.0%
Tl
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-43.7859
eV
Raw total energy
-43.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.5156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5318_spg166

Decomposition

TlPt KPt2

Computed at

2023-07-04 09:31:43.732669

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: agm005847784).

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 agm005847784
data_agm005847784
_cell_length_a     5.55303
_cell_length_b     5.55303
_cell_length_c     8.79533
_cell_angle_alpha  71.59809
_cell_angle_beta   71.59808
_cell_angle_gamma  60.00001
_cell_volume       218.71770
_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
  K1 K 0.16196 0.16196 0.51413 1.00000
  K2 K 0.83804 0.83804 0.48587 1.00000
  Tl1 Tl 0.41281 0.41281 0.76157 1.00000
  Tl2 Tl 0.58719 0.58719 0.23843 1.00000
  Pt1 Pt 0.12550 0.12550 0.13559 1.00000
  Pt2 Pt 0.12550 0.61341 0.13559 1.00000
  Pt3 Pt 0.61341 0.12550 0.13559 1.00000
  Pt4 Pt 0.87450 0.87450 0.86441 1.00000
  Pt5 Pt 0.38659 0.87450 0.86441 1.00000
  Pt6 Pt 0.87450 0.38659 0.86441 1.00000
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