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KTl7Pd2

Alexandria ALEX

Alex-ID: agm003508982 · Space group: Cmmm (#65)

Basic Information

Formula
KTl7Pd2
Alex-ID
agm003508982
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
331.75
ų
Cell a
5.3885
Å
Cell b
8.1087
Å
Cell c
8.1087
Å
α angle
110.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl7Pd2
K
1.00 · 10.0%
Tl
7.00 · 70.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.0127
eV/atom
Corrected total energy
-28.1785
eV
Raw total energy
-28.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.8850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_126_spg10

Decomposition

K(Tl3Pd)2 Tl

Computed at

2022-03-12 22:06:55.019518

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: agm003508982).

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 agm003508982
data_agm003508982
_cell_length_a     5.38851
_cell_length_b     8.10868
_cell_length_c     8.10871
_cell_angle_alpha  110.55210
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.74930
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.70154 0.29845 1.00000
  Tl2 Tl 0.00000 0.29846 0.70155 1.00000
  Tl3 Tl 0.50000 0.07176 0.32965 1.00000
  Tl4 Tl 0.50000 0.92824 0.67035 1.00000
  Tl5 Tl 0.50000 0.32965 0.07176 1.00000
  Tl6 Tl 0.50000 0.67035 0.92824 1.00000
  Tl7 Tl 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.70922 0.29078 1.00000
  Pd2 Pd 0.50000 0.29078 0.70922 1.00000
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