Navigation

HEAS Data Platform · Materials Science Database

KBeCl4

Alexandria ALEX

Alex-ID: agm005451756 · Space group: F-43m (#216)

Basic Information

Formula
KBeCl4
Alex-ID
agm005451756
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
162.91
ų
Cell a
6.1303
Å
Cell b
6.1303
Å
Cell c
6.1303
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBeCl4
K
1.00 · 16.7%
Be
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.6101
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-10.9289
eV
Raw total energy
-10.9289
eV

Electronic Structure

Indirect band gap
0.2204
eV
Direct band gap
0.4008
eV
DOS at Fermi level
0.5672
Total magnetisation
3.0528
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

KCl7 K2BeCl4 BeCl2

Computed at

2023-03-18 07:35:47.333161

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: agm005451756).

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 agm005451756
data_agm005451756
_cell_length_a     6.13035
_cell_length_b     6.13035
_cell_length_c     6.13035
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       162.90708
_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 0.75000 0.75000 0.75000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.87525 0.37492 0.37492 1.00000
  Cl2 Cl 0.37492 0.37492 0.87525 1.00000
  Cl3 Cl 0.37492 0.87525 0.37492 1.00000
  Cl4 Cl 0.37492 0.37492 0.37492 1.00000
Get direct link