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K3(Tl2Pt)2

Alexandria ALEX

Alex-ID: agm003338024 · Space group: C2/m (#12)

Basic Information

Formula
K3(Tl2Pt)2
Alex-ID
agm003338024
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.82
ų
Cell a
4.5465
Å
Cell b
7.2580
Å
Cell c
9.3697
Å
α angle
96.05
°
β angle
90.00
°
γ angle
108.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Tl2Pt)2
K
3.00 · 33.3%
Tl
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.1511
eV/atom
Corrected total energy
-26.3076
eV
Raw total energy
-26.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_506_spg12

Decomposition

K3Tl3Pt2 KTl2Pt K8Tl11

Computed at

2022-01-29 17:20:52.724066

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: agm003338024).

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 agm003338024
data_agm003338024
_cell_length_a     4.54652
_cell_length_b     7.25801
_cell_length_c     9.36970
_cell_angle_alpha  96.04710
_cell_angle_beta   90.00000
_cell_angle_gamma  108.25262
_cell_volume       291.81854
_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 0.60016 0.20032 0.68274 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.39984 0.79968 0.31726 1.00000
  Tl1 Tl 0.72025 0.44050 0.10817 1.00000
  Tl2 Tl 0.27975 0.55950 0.89183 1.00000
  Tl3 Tl 0.88655 0.77310 0.64188 1.00000
  Tl4 Tl 0.11345 0.22690 0.35812 1.00000
  Pt1 Pt 0.73175 0.46350 0.41107 1.00000
  Pt2 Pt 0.26825 0.53650 0.58893 1.00000
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