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K4Al3Si3BrO12

Alexandria ALEX

Alex-ID: agm010963282 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K4Al3Si3BrO12
Alex-ID
agm010963282
Elements
5
Sites
23
Space group
C2 (#5)
Crystal system
monoclinic
Volume
415.61
ų
Cell a
8.1419
Å
Cell b
8.1419
Å
Cell c
9.3618
Å
α angle
54.92
°
β angle
54.92
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Al3Si3BrO12
K
4.00 · 17.4%
Al
3.00 · 13.0%
Si
3.00 · 13.0%
Br
1.00 · 4.3%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-3.0396
eV/atom
Corrected total energy
-162.9957
eV
Raw total energy
-154.5682
eV

Electronic Structure

Indirect band gap
4.3297
eV
Direct band gap
4.3878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1851
μB

Additional Information

Prototype ID

AB3C3D4E12_1_spg5

Decomposition

KAlSiO4 KBr

Computed at

2024-04-07 19:50:02

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: agm010963282).

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 agm010963282
data_agm010963282
_cell_length_a     8.14192
_cell_length_b     8.14192
_cell_length_c     9.36178
_cell_angle_alpha  54.91986
_cell_angle_beta   54.91986
_cell_angle_gamma  70.56491
_cell_volume       415.61020
_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 0.00305 0.61639 0.49264 1.00000
  K2 K 0.00312 0.38960 0.11635 1.00000
  K3 K 0.61040 0.99688 0.88365 1.00000
  K4 K 0.38361 0.99695 0.50736 1.00000
  Al1 Al 0.25089 0.74911 0.00000 1.00000
  Al2 Al 0.25019 0.25195 0.74661 1.00000
  Al3 Al 0.74805 0.74981 0.25339 1.00000
  Si1 Si 0.49746 0.49776 0.75358 1.00000
  Si2 Si 0.74659 0.25341 0.00000 1.00000
  Si3 Si 0.50224 0.50254 0.24642 1.00000
  Br1 Br 0.00211 0.99789 0.50000 1.00000
  O1 O 0.99899 0.69406 0.17396 1.00000
  O2 O 0.34255 0.37322 0.48480 1.00000
  O3 O 0.65840 0.36768 0.84169 1.00000
  O4 O 0.98577 0.30393 0.86742 1.00000
  O5 O 0.66216 0.62573 0.20270 1.00000
  O6 O 0.33810 0.61899 0.86979 1.00000
  O7 O 0.69607 0.01423 0.13258 1.00000
  O8 O 0.37427 0.33784 0.79730 1.00000
  O9 O 0.38101 0.66190 0.13021 1.00000
  O10 O 0.30594 0.00101 0.82604 1.00000
  O11 O 0.62678 0.65745 0.51520 1.00000
  O12 O 0.63232 0.34160 0.15831 1.00000
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