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KTlH6Pt

Alexandria ALEX

Alex-ID: agm007661603 · Space group: Pm (#6)

Basic Information

Formula
KTlH6Pt
Alex-ID
agm007661603
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
143.22
ų
Cell a
5.1276
Å
Cell b
5.0553
Å
Cell c
5.5324
Å
α angle
87.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlH6Pt
K
1.00 · 11.1%
Tl
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.2244
eV/atom
Corrected total energy
-31.0144
eV
Raw total energy
-31.0144
eV

Electronic Structure

Indirect band gap
1.2188
eV
Direct band gap
1.3668
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_306_spg1

Decomposition

K2H8Pt TlH3 TlHPt

Computed at

2024-02-09 08:21:30

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: agm007661603).

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 agm007661603
data_agm007661603
_cell_length_a     5.12763
_cell_length_b     5.05526
_cell_length_c     5.53236
_cell_angle_alpha  87.11015
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.22477
_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 0.88281 0.25599 1.00000
  Tl1 Tl 0.50000 0.68106 0.75977 1.00000
  H1 H 0.50000 0.68250 0.26835 1.00000
  H2 H 0.73103 0.33653 0.49462 1.00000
  H3 H 0.27074 0.34629 0.07369 1.00000
  H4 H 0.26897 0.33653 0.49462 1.00000
  H5 H 0.72926 0.34629 0.07369 1.00000
  H6 H 0.50000 0.02922 0.29488 1.00000
  Pt1 Pt 0.50000 0.35401 0.28457 1.00000
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