Navigation

HEAS Data Platform · Materials Science Database

Ba3Mg5

Alexandria ALEX

Alex-ID: agm101047321 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba3Mg5
Alex-ID
agm101047321
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
594.91
ų
Cell a
6.4929
Å
Cell b
6.4929
Å
Cell c
16.2944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg5
Ba
6.00 · 37.5%
Mg
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.0459
eV/atom
Corrected total energy
-28.2176
eV
Raw total energy
-28.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_83_spg194

Decomposition

BaMg2 Ba

Computed at

2025-04-06 13:44:35

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: agm101047321).

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 agm101047321
data_agm101047321
_cell_length_a     6.49294
_cell_length_b     6.49294
_cell_length_c     16.29437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       594.90944
_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 0.66667 0.33333 0.37362 1.00000
  Ba2 Ba 0.33333 0.66667 0.87362 1.00000
  Ba3 Ba 0.33333 0.66667 0.62638 1.00000
  Ba4 Ba 0.66667 0.33333 0.12638 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.66667 0.33333 0.90540 1.00000
  Mg2 Mg 0.33333 0.66667 0.40540 1.00000
  Mg3 Mg 0.33333 0.66667 0.09460 1.00000
  Mg4 Mg 0.66667 0.33333 0.59460 1.00000
  Mg5 Mg 0.83679 0.16321 0.75000 1.00000
  Mg6 Mg 0.32643 0.16321 0.75000 1.00000
  Mg7 Mg 0.83679 0.67357 0.75000 1.00000
  Mg8 Mg 0.16321 0.83679 0.25000 1.00000
  Mg9 Mg 0.67357 0.83679 0.25000 1.00000
  Mg10 Mg 0.16321 0.32643 0.25000 1.00000
Get direct link