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Ba2Mg3In

Alexandria ALEX

Alex-ID: agm034900880 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba2Mg3In
Alex-ID
agm034900880
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
388.53
ų
Cell a
6.6240
Å
Cell b
6.6240
Å
Cell c
10.2246
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg3In
Ba
4.00 · 33.3%
Mg
6.00 · 50.0%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2156
eV/atom
Corrected total energy
-25.3851
eV
Raw total energy
-25.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0354
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Ba2Mg3In

Computed at

2025-04-15 06:44:56

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: agm034900880).

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 agm034900880
data_agm034900880
_cell_length_a     6.62402
_cell_length_b     6.62402
_cell_length_c     10.22456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.52507
_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 0.44921 1.00000
  Ba2 Ba 0.33333 0.66667 0.55079 1.00000
  Ba3 Ba 0.33333 0.66667 0.94921 1.00000
  Ba4 Ba 0.66667 0.33333 0.05079 1.00000
  Mg1 Mg 0.16114 0.32228 0.25000 1.00000
  Mg2 Mg 0.32228 0.16114 0.75000 1.00000
  Mg3 Mg 0.83886 0.67772 0.75000 1.00000
  Mg4 Mg 0.16114 0.83886 0.25000 1.00000
  Mg5 Mg 0.83886 0.16114 0.75000 1.00000
  Mg6 Mg 0.67772 0.83886 0.25000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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