Navigation

HEAS Data Platform · Materials Science Database

Ba8Mg4Al

Alexandria ALEX

Alex-ID: agm098107366 · Space group: Cm (#8)

Basic Information

Formula
Ba8Mg4Al
Alex-ID
agm098107366
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
586.11
ų
Cell a
4.6674
Å
Cell b
12.4241
Å
Cell c
11.6578
Å
α angle
62.84
°
β angle
101.53
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Mg4Al
Ba
8.00 · 61.5%
Mg
4.00 · 30.8%
Al
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
0.0315
eV/atom
Corrected total energy
-25.0958
eV
Raw total energy
-25.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

Ba4Al5 BaMg2 Ba

Computed at

2025-06-16 15:51:13

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: agm098107366).

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 agm098107366
data_agm098107366
_cell_length_a     4.66742
_cell_length_b     12.42406
_cell_length_c     11.65783
_cell_angle_alpha  62.83727
_cell_angle_beta   101.52643
_cell_angle_gamma  90.00933
_cell_volume       586.10812
_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 0.45472 0.17967 0.13945 1.00000
  Ba2 Ba 0.44775 0.68920 0.12498 1.00000
  Ba3 Ba 0.26877 0.60314 0.76992 1.00000
  Ba4 Ba 0.19856 0.17742 0.63120 1.00000
  Ba5 Ba 0.58484 0.81081 0.39808 1.00000
  Ba6 Ba 0.55805 0.34611 0.34845 1.00000
  Ba7 Ba 0.78234 0.30762 0.79728 1.00000
  Ba8 Ba 0.77210 0.89963 0.77579 1.00000
  Mg1 Mg 0.94376 0.94966 0.11326 1.00000
  Mg2 Mg 0.91170 0.46424 0.05799 1.00000
  Mg3 Mg 0.11390 0.52914 0.45892 1.00000
  Mg4 Mg 0.09917 0.03080 0.43038 1.00000
  Al1 Al 0.36433 0.01257 0.95430 1.00000
Get direct link