Navigation

HEAS Data Platform · Materials Science Database

Ba4Mg12Ga

Alexandria ALEX

Alex-ID: agm099397256 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba4Mg12Ga
Alex-ID
agm099397256
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
536.54
ų
Cell a
10.1424
Å
Cell b
10.1424
Å
Cell c
5.2158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Mg12Ga
Ba
4.00 · 23.5%
Mg
12.00 · 70.6%
Ga
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-29.4082
eV
Raw total energy
-29.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7028
Total magnetisation
-0.0150
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

BaMgGa Ba2Mg17 BaMg2

Computed at

2025-04-16 09:20:02

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: agm099397256).

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 agm099397256
data_agm099397256
_cell_length_a     10.14236
_cell_length_b     10.14236
_cell_length_c     5.21582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.53850
_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 0.25776 0.25776 0.00000 1.00000
  Ba2 Ba 0.74224 0.25776 0.00000 1.00000
  Ba3 Ba 0.25776 0.74224 0.00000 1.00000
  Ba4 Ba 0.74224 0.74224 0.00000 1.00000
  Mg1 Mg 0.50000 0.18805 0.50000 1.00000
  Mg2 Mg 0.00000 0.23103 0.50000 1.00000
  Mg3 Mg 0.50000 0.81195 0.50000 1.00000
  Mg4 Mg 0.00000 0.76897 0.50000 1.00000
  Mg5 Mg 0.18805 0.50000 0.50000 1.00000
  Mg6 Mg 0.81195 0.50000 0.50000 1.00000
  Mg7 Mg 0.23103 0.00000 0.50000 1.00000
  Mg8 Mg 0.76897 0.00000 0.50000 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.00000 0.50000 0.00000 1.00000
  Mg11 Mg 0.50000 0.00000 0.00000 1.00000
  Mg12 Mg 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
Get direct link