Mg3AlGa12Si4(BO9)4

Alexandria ALEX

Alex-ID: agm010282467 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Mg3AlGa12Si4(BO9)4

Alex-ID

agm010282467

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

726.70

Å³

Cell a

10.7051

Cell b

6.0099

Cell c

11.2962

α angle

90.00

β angle

90.72

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg3AlGa12Si4(BO9)4

3.00 · 5.0%

1.00 · 1.7%

12.00 · 20.0%

4.00 · 6.7%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0382

eV/atom

Formation energy

-2.6731

eV/atom

Corrected total energy

-432.1637

Raw total energy

-406.8813

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.8190

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C4D4E12F36_0_spg6

Decomposition

MgGa3SiBO9 MgB4O7 MgAl3SiBO9 Ga5BO9 GaO SiO2

Computed at

2025-02-26 18:48:26

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: agm010282467).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010282467
data_agm010282467
_cell_length_a     10.70507
_cell_length_b     6.00990
_cell_length_c     11.29623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.72062
_cell_angle_gamma  90.00000
_cell_volume       726.70119
_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
  Mg1 Mg 0.91023 0.00000 0.21916 1.00000
  Mg2 Mg 0.40845 0.50000 0.28084 1.00000
  Mg3 Mg 0.07842 0.50000 0.78052 1.00000
  Al1 Al 0.58853 0.00000 0.72134 1.00000
  Ga1 Ga 0.50381 0.75040 0.49861 1.00000
  Ga2 Ga 0.99658 0.24985 0.99912 1.00000
  Ga3 Ga 0.50381 0.24960 0.49861 1.00000
  Ga4 Ga 0.99658 0.75015 0.99912 1.00000
  Ga5 Ga 0.72804 0.00000 0.94707 1.00000
  Ga6 Ga 0.77256 0.00000 0.44960 1.00000
  Ga7 Ga 0.26650 0.50000 0.05206 1.00000
  Ga8 Ga 0.23402 0.50000 0.55554 1.00000
  Ga9 Ga 0.00332 0.74981 0.49788 1.00000
  Ga10 Ga 0.49765 0.25148 0.00123 1.00000
  Ga11 Ga 0.00332 0.25019 0.49788 1.00000
  Ga12 Ga 0.49765 0.74852 0.00123 1.00000
  Si1 Si 0.92349 0.00000 0.75676 1.00000
  Si2 Si 0.56682 0.00000 0.26040 1.00000
  Si3 Si 0.06651 0.50000 0.23756 1.00000
  Si4 Si 0.44299 0.50000 0.74247 1.00000
  B1 B 0.75361 0.50000 0.49905 1.00000
  B2 B 0.74620 0.50000 0.99988 1.00000
  B3 B 0.25267 0.00000 0.50372 1.00000
  B4 B 0.24869 0.00000 0.99673 1.00000
  O1 O 0.05453 0.50000 0.60350 1.00000
  O2 O 0.44715 0.50000 0.10497 1.00000
  O3 O 0.95224 0.00000 0.39535 1.00000
  O4 O 0.54866 0.00000 0.88609 1.00000
  O5 O 0.68075 0.69944 0.00202 1.00000
  O6 O 0.81898 0.30224 0.50020 1.00000
  O7 O 0.31466 0.19860 0.99535 1.00000
  O8 O 0.18747 0.80179 0.50001 1.00000
  O9 O 0.31466 0.80140 0.99535 1.00000
  O10 O 0.18747 0.19821 0.50001 1.00000
  O11 O 0.68075 0.30056 0.00202 1.00000
  O12 O 0.81898 0.69776 0.50020 1.00000
  O13 O 0.76259 0.00000 0.77383 1.00000
  O14 O 0.72154 0.00000 0.28502 1.00000
  O15 O 0.22181 0.50000 0.21650 1.00000
  O16 O 0.28982 0.50000 0.71605 1.00000
  O17 O 0.62077 0.00000 0.54546 1.00000
  O18 O 0.88072 0.00000 0.03093 1.00000
  O19 O 0.38743 0.50000 0.47210 1.00000
  O20 O 0.11330 0.50000 0.96465 1.00000
  O21 O 0.96770 0.00000 0.61841 1.00000
  O22 O 0.52964 0.00000 0.11768 1.00000
  O23 O 0.03144 0.50000 0.37899 1.00000
  O24 O 0.47446 0.50000 0.88353 1.00000
  O25 O 0.62607 0.50000 0.49686 1.00000
  O26 O 0.87279 0.50000 0.99541 1.00000
  O27 O 0.38050 0.00000 0.51223 1.00000
  O28 O 0.12157 0.00000 0.99968 1.00000
  O29 O 0.50748 0.72983 0.68503 1.00000
  O30 O 0.00786 0.27554 0.17509 1.00000
  O31 O 0.50755 0.22221 0.32382 1.00000
  O32 O 0.97783 0.77523 0.82177 1.00000
  O33 O 0.50755 0.77779 0.32382 1.00000
  O34 O 0.97783 0.22477 0.82177 1.00000
  O35 O 0.50748 0.27017 0.68503 1.00000
  O36 O 0.00786 0.72446 0.17509 1.00000

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