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K5(Tl2Pt)2

Alexandria ALEX

Alex-ID: agm005674332 · Space group: P2/m (#10)

Basic Information

Formula
K5(Tl2Pt)2
Alex-ID
agm005674332
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
410.42
ų
Cell a
4.0750
Å
Cell b
8.5277
Å
Cell c
12.3477
Å
α angle
106.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(Tl2Pt)2
K
5.00 · 45.5%
Tl
4.00 · 36.4%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-28.3219
eV
Raw total energy
-28.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_753_spg10

Decomposition

K3Tl3Pt2 K10Tl7 KPt2

Computed at

2023-06-21 20:15:11.842776

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: agm005674332).

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 agm005674332
data_agm005674332
_cell_length_a     4.07501
_cell_length_b     8.52771
_cell_length_c     12.34770
_cell_angle_alpha  106.96272
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       410.42107
_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 0.00000 0.49585 0.35538 1.00000
  K2 K 0.00000 0.05228 0.17284 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.94772 0.82716 1.00000
  K5 K 0.00000 0.50415 0.64462 1.00000
  Tl1 Tl 0.50000 0.83449 0.55492 1.00000
  Tl2 Tl 0.50000 0.25218 0.76312 1.00000
  Tl3 Tl 0.50000 0.16551 0.44508 1.00000
  Tl4 Tl 0.50000 0.74782 0.23688 1.00000
  Pt1 Pt 0.00000 0.10520 0.60920 1.00000
  Pt2 Pt 0.00000 0.89480 0.39080 1.00000
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