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HEAS Data Platform · Materials Science Database

KAl2NiCl8

Alexandria ALEX

Alex-ID: agm004883604 · Space group: R-3 (#148)

Basic Information

Formula
KAl2NiCl8
Alex-ID
agm004883604
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
319.01
ų
Cell a
6.2872
Å
Cell b
6.2872
Å
Cell c
10.0009
Å
α angle
71.68
°
β angle
71.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2NiCl8
K
1.00 · 8.3%
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-1.7324
eV/atom
Corrected total energy
-45.1965
eV
Raw total energy
-45.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7828
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

KAl3NiCl12 KAlCl4 Ni

Computed at

2022-08-10 04:46:02.894288

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: agm004883604).

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 agm004883604
data_agm004883604
_cell_length_a     6.28720
_cell_length_b     6.28720
_cell_length_c     10.00086
_cell_angle_alpha  71.67947
_cell_angle_beta   71.67947
_cell_angle_gamma  60.00000
_cell_volume       319.01206
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.25694 0.25694 0.22918 1.00000
  Al2 Al 0.74306 0.74306 0.77082 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17949 0.17949 0.46152 1.00000
  Cl2 Cl 0.61573 0.26581 0.16182 1.00000
  Cl3 Cl 0.82051 0.82051 0.53848 1.00000
  Cl4 Cl 0.95664 0.61573 0.16182 1.00000
  Cl5 Cl 0.04336 0.38427 0.83818 1.00000
  Cl6 Cl 0.26581 0.95664 0.16182 1.00000
  Cl7 Cl 0.73419 0.04336 0.83818 1.00000
  Cl8 Cl 0.38427 0.73419 0.83818 1.00000
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