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K3Tl2Pt

Alexandria ALEX

Alex-ID: agm005691723 · Space group: Cmcm (#63)

Basic Information

Formula
K3Tl2Pt
Alex-ID
agm005691723
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
435.00
ų
Cell a
7.1258
Å
Cell b
7.8736
Å
Cell c
7.8736
Å
α angle
100.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl2Pt
K
6.00 · 50.0%
Tl
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.0716
eV/atom
Corrected total energy
-29.1129
eV
Raw total energy
-29.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
6.8982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_72_spg63

Decomposition

K3Tl3Pt2 K10Tl7 KPt2

Computed at

2023-08-18 23:44:41.671290

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: agm005691723).

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 agm005691723
data_agm005691723
_cell_length_a     7.12584
_cell_length_b     7.87363
_cell_length_c     7.87362
_cell_angle_alpha  100.03706
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.99801
_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 0.25000 0.90134 0.09866 1.00000
  K2 K 0.75000 0.09866 0.90134 1.00000
  K3 K 0.25000 0.04751 0.58685 1.00000
  K4 K 0.75000 0.95249 0.41315 1.00000
  K5 K 0.25000 0.41315 0.95249 1.00000
  K6 K 0.75000 0.58685 0.04751 1.00000
  Tl1 Tl 0.00000 0.33125 0.33125 1.00000
  Tl2 Tl 0.50000 0.66875 0.66875 1.00000
  Tl3 Tl 0.00000 0.66875 0.66875 1.00000
  Tl4 Tl 0.50000 0.33125 0.33125 1.00000
  Pt1 Pt 0.25000 0.61543 0.38457 1.00000
  Pt2 Pt 0.75000 0.38457 0.61543 1.00000
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