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K6Tl8Ni

Alexandria ALEX

Alex-ID: agm072232648 · Space group: P-1 (#2)

Basic Information

Formula
K6Tl8Ni
Alex-ID
agm072232648
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
564.69
ų
Cell a
7.1613
Å
Cell b
10.7477
Å
Cell c
9.2268
Å
α angle
106.86
°
β angle
105.61
°
γ angle
112.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Tl8Ni
K
6.00 · 40.0%
Tl
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.0606
eV/atom
Corrected total energy
-32.2363
eV
Raw total energy
-32.2363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
8.4175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_620_spg2

Decomposition

K8Tl11 K10Tl7 Ni

Computed at

2024-10-06 20:44:27.434316

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: agm072232648).

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 agm072232648
data_agm072232648
_cell_length_a     7.16134
_cell_length_b     10.74767
_cell_length_c     9.22684
_cell_angle_alpha  106.86242
_cell_angle_beta   105.60679
_cell_angle_gamma  112.83769
_cell_volume       564.68939
_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 0.25532 0.92991 0.59645 1.00000
  K2 K 0.31701 0.63513 0.16235 1.00000
  K3 K 0.71298 0.50026 0.35558 1.00000
  K4 K 0.74468 0.07009 0.40355 1.00000
  K5 K 0.68299 0.36487 0.83765 1.00000
  K6 K 0.28702 0.49974 0.64442 1.00000
  Tl1 Tl 0.57540 0.87739 0.95203 1.00000
  Tl2 Tl 0.42460 0.12261 0.04797 1.00000
  Tl3 Tl 0.73639 0.85286 0.65453 1.00000
  Tl4 Tl 0.90804 0.78737 0.14527 1.00000
  Tl5 Tl 0.96613 0.26028 0.15825 1.00000
  Tl6 Tl 0.26361 0.14714 0.34547 1.00000
  Tl7 Tl 0.09196 0.21263 0.85473 1.00000
  Tl8 Tl 0.03387 0.73972 0.84175 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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