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Ba6Mg5In

Alexandria ALEX

Alex-ID: agm006113550 · Space group: Immm (#71)

Basic Information

Formula
Ba6Mg5In
Alex-ID
agm006113550
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
491.90
ų
Cell a
6.1417
Å
Cell b
10.6444
Å
Cell c
10.6444
Å
α angle
120.02
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Mg5In
Mg
5.00 · 41.7%
Ba
6.00 · 50.0%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-23.6791
eV
Raw total energy
-23.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ba3In BaMg2 Ba

Computed at

2023-08-31 12:53:35.866384

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: agm006113550).

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 agm006113550
data_agm006113550
_cell_length_a     6.14166
_cell_length_b     10.64443
_cell_length_c     10.64443
_cell_angle_alpha  120.01743
_cell_angle_beta   106.77910
_cell_angle_gamma  106.77912
_cell_volume       491.89977
_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
  Mg1 Mg 0.50000 0.17049 0.82951 1.00000
  Mg2 Mg 0.00000 0.33375 0.66625 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66625 0.33375 1.00000
  Mg5 Mg 0.50000 0.82951 0.17049 1.00000
  Ba1 Ba 0.24624 0.08206 0.41046 1.00000
  Ba2 Ba 0.75376 0.58954 0.91794 1.00000
  Ba3 Ba 0.74322 0.24316 0.24316 1.00000
  Ba4 Ba 0.25678 0.75684 0.75684 1.00000
  Ba5 Ba 0.24624 0.41046 0.08206 1.00000
  Ba6 Ba 0.75376 0.91794 0.58954 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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