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Ba5Mg7

Alexandria ALEX

Alex-ID: agm024643651 · Space group: R-3m (#166)

Basic Information

Formula
Ba5Mg7
Alex-ID
agm024643651
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.01
ų
Cell a
11.7997
Å
Cell b
11.7997
Å
Cell c
11.7997
Å
α angle
33.96
°
β angle
33.96
°
γ angle
33.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Mg7
Ba
5.00 · 41.7%
Mg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-20.6167
eV
Raw total energy
-20.6167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
11.6428
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A5B7_685_spg166

Decomposition

BaMg2 Ba

Computed at

2025-05-17 00:42:00

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: agm024643651).

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 agm024643651
data_agm024643651
_cell_length_a     11.79970
_cell_length_b     11.79970
_cell_length_c     11.79970
_cell_angle_alpha  33.96240
_cell_angle_beta   33.96240
_cell_angle_gamma  33.96240
_cell_volume       457.00894
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.13831 0.13831 0.13831 1.00000
  Ba3 Ba 0.86169 0.86169 0.86169 1.00000
  Ba4 Ba 0.33212 0.33212 0.33212 1.00000
  Ba5 Ba 0.66788 0.66788 0.66788 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.09297 0.59196 0.59196 1.00000
  Mg3 Mg 0.59196 0.59196 0.09297 1.00000
  Mg4 Mg 0.59196 0.09297 0.59196 1.00000
  Mg5 Mg 0.90703 0.40804 0.40804 1.00000
  Mg6 Mg 0.40804 0.90703 0.40804 1.00000
  Mg7 Mg 0.40804 0.40804 0.90703 1.00000
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