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Ba2Mg12Al7

Alexandria ALEX

Alex-ID: agm005675041 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ba2Mg12Al7
Alex-ID
agm005675041
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
523.63
ų
Cell a
4.5900
Å
Cell b
11.4772
Å
Cell c
11.4772
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg12Al7
Ba
2.00 · 9.5%
Mg
12.00 · 57.1%
Al
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.0244
eV/atom
Corrected total energy
-49.7115
eV
Raw total energy
-49.7115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

Ba2Mg17 BaAl4 Mg

Computed at

2023-06-21 07:41:48.862354

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: agm005675041).

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 agm005675041
data_agm005675041
_cell_length_a     4.59004
_cell_length_b     11.47723
_cell_length_c     11.47724
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       523.62620
_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
  Ba1 Ba 0.25338 0.33333 0.66667 1.00000
  Ba2 Ba 0.74662 0.66667 0.33333 1.00000
  Mg1 Mg 0.24889 0.61775 0.04695 1.00000
  Mg2 Mg 0.24889 0.42920 0.38225 1.00000
  Mg3 Mg 0.24889 0.95305 0.57080 1.00000
  Mg4 Mg 0.75111 0.38225 0.95305 1.00000
  Mg5 Mg 0.75111 0.57080 0.61775 1.00000
  Mg6 Mg 0.75111 0.04695 0.42920 1.00000
  Mg7 Mg 0.24522 0.11857 0.26513 1.00000
  Mg8 Mg 0.24522 0.14655 0.88143 1.00000
  Mg9 Mg 0.24522 0.73487 0.85345 1.00000
  Mg10 Mg 0.75478 0.88143 0.73487 1.00000
  Mg11 Mg 0.75478 0.85345 0.11857 1.00000
  Mg12 Mg 0.75478 0.26513 0.14655 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.25050 0.88068 0.29012 1.00000
  Al3 Al 0.25050 0.40944 0.11932 1.00000
  Al4 Al 0.25050 0.70988 0.59056 1.00000
  Al5 Al 0.74950 0.11932 0.70988 1.00000
  Al6 Al 0.74950 0.59056 0.88068 1.00000
  Al7 Al 0.74950 0.29012 0.40944 1.00000
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