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K4BeAlSi4ClO12

Alexandria ALEX

Alex-ID: agm010372173 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
K4BeAlSi4ClO12
Alex-ID
agm010372173
Elements
6
Sites
23
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
388.45
ų
Cell a
7.9622
Å
Cell b
7.9622
Å
Cell c
7.9622
Å
α angle
110.08
°
β angle
110.08
°
γ angle
108.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4BeAlSi4ClO12
K
4.00 · 17.4%
Be
1.00 · 4.3%
Al
1.00 · 4.3%
Si
4.00 · 17.4%
Cl
1.00 · 4.3%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-3.0172
eV/atom
Corrected total energy
-163.7208
eV
Raw total energy
-155.2933
eV

Electronic Structure

Indirect band gap
4.5867
eV
Direct band gap
4.6160
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4E4F12_1_spg82

Decomposition

K2Si2O5 K2Be(Si2O5)2 K2Be2(SiO3)3 K4Al3Si3ClO12 KCl

Computed at

2024-04-06 18:25:27

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: agm010372173).

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 agm010372173
data_agm010372173
_cell_length_a     7.96219
_cell_length_b     7.96219
_cell_length_c     7.96219
_cell_angle_alpha  110.07764
_cell_angle_beta   110.07764
_cell_angle_gamma  108.26508
_cell_volume       388.44723
_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 0.25606 0.73955 0.87057 1.00000
  K2 K 0.86898 0.38549 0.12943 1.00000
  K3 K 0.26045 0.13102 0.51651 1.00000
  K4 K 0.61451 0.74394 0.48349 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50148 0.25154 0.24390 1.00000
  Si2 Si 0.74846 0.99236 0.24994 1.00000
  Si3 Si 0.00764 0.25758 0.75610 1.00000
  Si4 Si 0.74242 0.49852 0.75006 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
  O1 O 0.58971 0.75286 0.13670 1.00000
  O2 O 0.62512 0.12103 0.20817 1.00000
  O3 O 0.58305 0.37488 0.49591 1.00000
  O4 O 0.24714 0.38384 0.83685 1.00000
  O5 O 0.61616 0.45301 0.86330 1.00000
  O6 O 0.91286 0.41695 0.79183 1.00000
  O7 O 0.54699 0.41029 0.16315 1.00000
  O8 O 0.87193 0.73754 0.81897 1.00000
  O9 O 0.26246 0.08142 0.13439 1.00000
  O10 O 0.94703 0.12807 0.86561 1.00000
  O11 O 0.91858 0.05297 0.18103 1.00000
  O12 O 0.87897 0.08714 0.50409 1.00000
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