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KTlNi4

Alexandria ALEX

Alex-ID: agm005459639 · Space group: F-43m (#216)

Basic Information

Formula
KTlNi4
Alex-ID
agm005459639
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
94.46
ų
Cell a
5.1120
Å
Cell b
5.1120
Å
Cell c
5.1120
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlNi4
K
1.00 · 16.7%
Tl
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4371
eV/atom
Formation energy
0.3973
eV/atom
Corrected total energy
-24.2200
eV
Raw total energy
-24.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.3503
Total magnetisation
1.6011
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

K8Tl11 K10Tl7 Ni

Computed at

2023-03-21 08:24:57.405557

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: agm005459639).

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 agm005459639
data_agm005459639
_cell_length_a     5.11204
_cell_length_b     5.11204
_cell_length_c     5.11204
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       94.46458
_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 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.87213 0.37596 0.37596 1.00000
  Ni2 Ni 0.37596 0.37596 0.87213 1.00000
  Ni3 Ni 0.37596 0.87213 0.37596 1.00000
  Ni4 Ni 0.37596 0.37596 0.37596 1.00000
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