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K4BeInSi4BrO12

Alexandria ALEX

Alex-ID: agm010372633 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
K4BeInSi4BrO12
Alex-ID
agm010372633
Elements
6
Sites
23
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
413.17
ų
Cell a
8.1268
Å
Cell b
8.1268
Å
Cell c
8.1268
Å
α angle
109.45
°
β angle
109.45
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4BeInSi4BrO12
K
4.00 · 17.4%
Be
1.00 · 4.3%
In
1.00 · 4.3%
Si
4.00 · 17.4%
Br
1.00 · 4.3%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-2.7500
eV/atom
Corrected total energy
-157.0182
eV
Raw total energy
-148.5907
eV

Electronic Structure

Indirect band gap
3.8375
eV
Direct band gap
3.9084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1746
μB

Additional Information

Prototype ID

ABCD4E4F12_1_spg82

Decomposition

K2SiO3 K5In3(SiO3)7 K2Be2(SiO3)3 KBr

Computed at

2024-04-06 18:34:04

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: agm010372633).

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 agm010372633
data_agm010372633
_cell_length_a     8.12677
_cell_length_b     8.12677
_cell_length_c     8.12677
_cell_angle_alpha  109.45227
_cell_angle_beta   109.45227
_cell_angle_gamma  109.50912
_cell_volume       413.17303
_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 0.10814 0.64089 0.87886 1.00000
  K2 K 0.76204 0.22928 0.12114 1.00000
  K3 K 0.77072 0.89186 0.53275 1.00000
  K4 K 0.35911 0.23796 0.46725 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.23140 0.49926 0.24306 1.00000
  Si2 Si 0.01166 0.76860 0.26786 1.00000
  Si3 Si 0.25620 0.98834 0.75694 1.00000
  Si4 Si 0.50074 0.74380 0.73214 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  O1 O 0.04328 0.88526 0.14328 1.00000
  O2 O 0.07179 0.58742 0.21929 1.00000
  O3 O 0.41258 0.63187 0.48437 1.00000
  O4 O 0.09999 0.95672 0.84197 1.00000
  O5 O 0.74198 0.90001 0.85672 1.00000
  O6 O 0.36813 0.85250 0.78071 1.00000
  O7 O 0.11474 0.25802 0.15803 1.00000
  O8 O 0.42713 0.55441 0.76912 1.00000
  O9 O 0.34199 0.57287 0.12728 1.00000
  O10 O 0.44559 0.21471 0.87272 1.00000
  O11 O 0.78529 0.65801 0.23088 1.00000
  O12 O 0.14750 0.92821 0.51563 1.00000
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