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BaMg6Si

Alexandria ALEX

Alex-ID: agm005287345 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
BaMg6Si
Alex-ID
agm005287345
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
214.56
ų
Cell a
7.7873
Å
Cell b
7.7873
Å
Cell c
4.9079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg6Si
Ba
1.00 · 12.5%
Mg
6.00 · 75.0%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
0.0345
eV/atom
Corrected total energy
-16.6371
eV
Raw total energy
-16.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
3.6542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ba5Mg19Si12 Ba2Mg17 BaMgSi

Computed at

2023-05-07 07:20:17.442338

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: agm005287345).

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 agm005287345
data_agm005287345
_cell_length_a     7.78732
_cell_length_b     7.78732
_cell_length_c     4.90789
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.87009
_cell_volume       214.56252
_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 0.29648 0.70352 0.50000 1.00000
  Mg1 Mg 0.80172 0.67886 0.50000 1.00000
  Mg2 Mg 0.32114 0.19828 0.50000 1.00000
  Mg3 Mg 0.68144 0.82778 0.00000 1.00000
  Mg4 Mg 0.17222 0.31856 0.00000 1.00000
  Mg5 Mg 0.70183 0.29817 0.00000 1.00000
  Mg6 Mg 0.12537 0.87463 0.00000 1.00000
  Si1 Si 0.89981 0.10019 0.50000 1.00000
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