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KCa(BeCl4)2

Alexandria ALEX

Alex-ID: agm004895697 · Space group: R-3 (#148)

Basic Information

Formula
KCa(BeCl4)2
Alex-ID
agm004895697
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
310.42
ų
Cell a
6.2972
Å
Cell b
6.2972
Å
Cell c
9.7428
Å
α angle
71.14
°
β angle
71.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa(BeCl4)2
K
1.00 · 8.3%
Ca
1.00 · 8.3%
Be
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.9595
eV/atom
Corrected total energy
-44.1009
eV
Raw total energy
-44.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3790
Total magnetisation
1.1814
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

K2BeCl4 KCl7 CaCl2 BeCl2

Computed at

2022-08-10 08:14:18.051999

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: agm004895697).

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 agm004895697
data_agm004895697
_cell_length_a     6.29725
_cell_length_b     6.29725
_cell_length_c     9.74276
_cell_angle_alpha  71.14492
_cell_angle_beta   71.14492
_cell_angle_gamma  60.00000
_cell_volume       310.42090
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.25120 0.25120 0.24641 1.00000
  Be2 Be 0.74880 0.74880 0.75359 1.00000
  Cl1 Cl 0.17658 0.17658 0.47027 1.00000
  Cl2 Cl 0.57277 0.28895 0.17961 1.00000
  Cl3 Cl 0.82342 0.82342 0.52973 1.00000
  Cl4 Cl 0.95868 0.57277 0.17961 1.00000
  Cl5 Cl 0.04132 0.42723 0.82039 1.00000
  Cl6 Cl 0.28895 0.95868 0.17961 1.00000
  Cl7 Cl 0.71105 0.04132 0.82039 1.00000
  Cl8 Cl 0.42723 0.71105 0.82039 1.00000
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