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KAlCl4

Alexandria ALEX

Alex-ID: agm013312866 · Space group: Cmcm (#63)

Basic Information

Formula
KAlCl4
Alex-ID
agm013312866
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
421.32
ų
Cell a
6.6006
Å
Cell b
6.6006
Å
Cell c
10.4364
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlCl4
K
2.00 · 16.7%
Al
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-2.1501
eV/atom
Corrected total energy
-45.5270
eV
Raw total energy
-45.5270
eV

Electronic Structure

Indirect band gap
5.2916
eV
Direct band gap
5.2917
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_2289_spg40

Decomposition

KAlCl4

Computed at

2024-12-16 12:23:34

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: agm013312866).

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 agm013312866
data_agm013312866
_cell_length_a     6.60065
_cell_length_b     6.60065
_cell_length_c     10.43644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.09145
_cell_volume       421.31830
_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
  K2 K 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.39411 0.60589 0.75000 1.00000
  Al2 Al 0.60589 0.39411 0.25000 1.00000
  Cl1 Cl 0.72971 0.74916 0.25000 1.00000
  Cl2 Cl 0.28974 0.71026 0.57540 1.00000
  Cl3 Cl 0.28974 0.71026 0.92460 1.00000
  Cl4 Cl 0.71026 0.28974 0.07540 1.00000
  Cl5 Cl 0.71026 0.28974 0.42460 1.00000
  Cl6 Cl 0.25084 0.27029 0.25000 1.00000
  Cl7 Cl 0.74916 0.72971 0.75000 1.00000
  Cl8 Cl 0.27029 0.25084 0.75000 1.00000
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