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K2Tl4Pt3

Alexandria ALEX

Alex-ID: agm005650181 · Space group: Cmce (#64)

Basic Information

Formula
K2Tl4Pt3
Alex-ID
agm005650181
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
453.61
ų
Cell a
6.0862
Å
Cell b
8.7159
Å
Cell c
9.0764
Å
α angle
90.00
°
β angle
109.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl4Pt3
K
4.00 · 22.2%
Tl
8.00 · 44.4%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1247
eV/atom
Corrected total energy
-62.1110
eV
Raw total energy
-62.1110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
5.8048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

KTl5Pt3 KTl2Pt KPt2

Computed at

2023-06-27 05:47:49.164433

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: agm005650181).

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 agm005650181
data_agm005650181
_cell_length_a     6.08617
_cell_length_b     8.71588
_cell_length_c     9.07645
_cell_angle_alpha  90.00014
_cell_angle_beta   109.58913
_cell_angle_gamma  90.00000
_cell_volume       453.60530
_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 0.10906 0.61067 0.21812 1.00000
  K2 K 0.89094 0.38933 0.78188 1.00000
  K3 K 0.39094 0.11067 0.78188 1.00000
  K4 K 0.60906 0.88933 0.21812 1.00000
  Tl1 Tl 0.68791 0.75000 0.87581 1.00000
  Tl2 Tl 0.81209 0.25000 0.12419 1.00000
  Tl3 Tl 0.31209 0.25000 0.12419 1.00000
  Tl4 Tl 0.18791 0.75000 0.87581 1.00000
  Tl5 Tl 0.18938 0.98013 0.37875 1.00000
  Tl6 Tl 0.81062 0.01987 0.62125 1.00000
  Tl7 Tl 0.31062 0.48013 0.62125 1.00000
  Tl8 Tl 0.68938 0.51987 0.37876 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.52360 0.75000 0.54720 1.00000
  Pt4 Pt 0.97640 0.25000 0.45280 1.00000
  Pt5 Pt 0.47640 0.25000 0.45280 1.00000
  Pt6 Pt 0.02360 0.75000 0.54720 1.00000
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