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Be6Al4Si12O37

Alexandria ALEX

Alex-ID: agm005228103 · Space group: P622 (#177)

Alexandria Database API

Basic Information

Formula
Be6Al4Si12O37
Alex-ID
agm005228103
Elements
4
Sites
59
Space group
P622 (#177)
Crystal system
hexagonal
Volume
695.30
ų
Cell a
9.3037
Å
Cell b
9.3037
Å
Cell c
9.2753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be6Al4Si12O37
Be
6.00 · 10.2%
Al
4.00 · 6.8%
Si
12.00 · 20.3%
O
37.00 · 62.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-3.1737
eV/atom
Corrected total energy
-473.1177
eV
Raw total energy
-447.1329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6378
Total magnetisation
1.9918
μB

Additional Information

Prototype ID

A4B6C12D37_0_spg177

Decomposition

Be3Al2(SiO3)6 Be2SiO4 Si6O13 BeAl2O4

Computed at

2024-10-03 22:55:44

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: agm005228103).

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 agm005228103
data_agm005228103
_cell_length_a     9.30371
_cell_length_b     9.30371
_cell_length_c     9.27533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       695.29952
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.50000 0.50000 0.50000 1.00000
  Be5 Be 0.50000 0.00000 0.50000 1.00000
  Be6 Be 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Al2 Al 0.66667 0.33333 0.50000 1.00000
  Al3 Al 0.33333 0.66667 0.50000 1.00000
  Al4 Al 0.33333 0.66667 0.00000 1.00000
  Si1 Si 0.38736 0.27222 0.75006 1.00000
  Si2 Si 0.72778 0.11514 0.75006 1.00000
  Si3 Si 0.88486 0.61264 0.75006 1.00000
  Si4 Si 0.27222 0.38736 0.24994 1.00000
  Si5 Si 0.11514 0.72778 0.24994 1.00000
  Si6 Si 0.61264 0.88486 0.24994 1.00000
  Si7 Si 0.61264 0.72778 0.75006 1.00000
  Si8 Si 0.27222 0.88486 0.75006 1.00000
  Si9 Si 0.11514 0.38736 0.75006 1.00000
  Si10 Si 0.72778 0.61264 0.24994 1.00000
  Si11 Si 0.88486 0.27222 0.24994 1.00000
  Si12 Si 0.38736 0.11514 0.24994 1.00000
  O1 O 0.30956 0.07388 0.74978 1.00000
  O2 O 0.92612 0.23568 0.74978 1.00000
  O3 O 0.76432 0.69044 0.74978 1.00000
  O4 O 0.07388 0.30956 0.25022 1.00000
  O5 O 0.23568 0.92612 0.25022 1.00000
  O6 O 0.69044 0.76432 0.25022 1.00000
  O7 O 0.69044 0.92612 0.74978 1.00000
  O8 O 0.07388 0.76432 0.74978 1.00000
  O9 O 0.23568 0.30956 0.74978 1.00000
  O10 O 0.92612 0.69044 0.25022 1.00000
  O11 O 0.76432 0.07388 0.25022 1.00000
  O12 O 0.30956 0.23568 0.25022 1.00000
  O13 O 0.49856 0.35378 0.89576 1.00000
  O14 O 0.64622 0.14478 0.89576 1.00000
  O15 O 0.85522 0.50144 0.89576 1.00000
  O16 O 0.49850 0.35373 0.60423 1.00000
  O17 O 0.64627 0.14477 0.60423 1.00000
  O18 O 0.85523 0.50150 0.60423 1.00000
  O19 O 0.35373 0.49850 0.39577 1.00000
  O20 O 0.14477 0.64627 0.39577 1.00000
  O21 O 0.50150 0.85523 0.39577 1.00000
  O22 O 0.35378 0.49856 0.10424 1.00000
  O23 O 0.14478 0.64622 0.10424 1.00000
  O24 O 0.50144 0.85522 0.10424 1.00000
  O25 O 0.50150 0.64627 0.60423 1.00000
  O26 O 0.35373 0.85523 0.60423 1.00000
  O27 O 0.14477 0.49850 0.60423 1.00000
  O28 O 0.50144 0.64622 0.89576 1.00000
  O29 O 0.35378 0.85522 0.89576 1.00000
  O30 O 0.14478 0.49856 0.89576 1.00000
  O31 O 0.64622 0.50144 0.10424 1.00000
  O32 O 0.85522 0.35378 0.10424 1.00000
  O33 O 0.49856 0.14478 0.10424 1.00000
  O34 O 0.64627 0.50150 0.39577 1.00000
  O35 O 0.85523 0.35373 0.39577 1.00000
  O36 O 0.49850 0.14477 0.39577 1.00000
  O37 O 0.00000 0.00000 0.00000 1.00000
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