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K6TlPt2

Alexandria ALEX

Alex-ID: agm097766734 · Space group: C2 (#5)

Basic Information

Formula
K6TlPt2
Alex-ID
agm097766734
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
336.87
ų
Cell a
6.2844
Å
Cell b
6.2891
Å
Cell c
8.6454
Å
α angle
96.31
°
β angle
96.22
°
γ angle
93.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6TlPt2
K
6.00 · 66.7%
Tl
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-20.8099
eV
Raw total energy
-20.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
5.0074
Total magnetisation
0.6935
μB

Additional Information

Prototype ID

AB2C6_52_spg2

Decomposition

K10Tl7 K KPt2

Computed at

2025-04-08 13:29:25

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: agm097766734).

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 agm097766734
data_agm097766734
_cell_length_a     6.28436
_cell_length_b     6.28910
_cell_length_c     8.64540
_cell_angle_alpha  96.31391
_cell_angle_beta   96.21823
_cell_angle_gamma  93.09103
_cell_volume       336.87129
_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 0.49037 0.03060 0.07132 1.00000
  K2 K 0.96849 0.51091 0.53948 1.00000
  K3 K 0.33898 0.02224 0.51625 1.00000
  K4 K 0.51078 0.48908 0.30542 1.00000
  K5 K 0.91000 0.09150 0.80543 1.00000
  K6 K 0.97748 0.66160 0.09416 1.00000
  Tl1 Tl 0.46809 0.52644 0.80748 1.00000
  Pt1 Pt 0.02158 0.18696 0.21085 1.00000
  Pt2 Pt 0.81422 0.98067 0.39961 1.00000
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