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Ba3Mg2Sn

Alexandria ALEX

Alex-ID: agm017396057 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3Mg2Sn
Alex-ID
agm017396057
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
483.94
ų
Cell a
9.7493
Å
Cell b
9.7493
Å
Cell c
8.5593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Mg2Sn
Ba
6.00 · 50.0%
Mg
4.00 · 33.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-29.0667
eV
Raw total energy
-29.0667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
8.9970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

BaMg2 Ba2Sn

Computed at

2025-04-14 02:59:49

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: agm017396057).

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 agm017396057
data_agm017396057
_cell_length_a     9.74932
_cell_length_b     9.74932
_cell_length_c     8.55929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.49815
_cell_volume       483.94214
_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 0.82786 0.17214 0.26790 1.00000
  Ba2 Ba 0.50000 0.50000 0.74547 1.00000
  Ba3 Ba 0.17214 0.82786 0.73210 1.00000
  Ba4 Ba 0.82786 0.17214 0.73210 1.00000
  Ba5 Ba 0.17214 0.82786 0.26790 1.00000
  Ba6 Ba 0.50000 0.50000 0.25453 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.33599 0.66401 0.00000 1.00000
  Mg4 Mg 0.66401 0.33599 0.00000 1.00000
  Sn1 Sn 0.34467 0.65533 0.50000 1.00000
  Sn2 Sn 0.65533 0.34467 0.50000 1.00000
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