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Ba2Mg2Sn3

Alexandria ALEX

Alex-ID: agm009366776 · Space group: Cmcm (#63)

Basic Information

Formula
Ba2Mg2Sn3
Alex-ID
agm009366776
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
449.15
ų
Cell a
11.1014
Å
Cell b
11.1014
Å
Cell c
7.9788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Mg2Sn3
Ba
4.00 · 28.6%
Mg
4.00 · 28.6%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.5235
eV/atom
Corrected total energy
-45.4154
eV
Raw total energy
-45.4154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0731
eV
DOS at Fermi level
3.9231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_503_spg63

Decomposition

Ba3Sn5 BaMgSn Ba(MgSn)2

Computed at

2024-04-22 17:35:47.646213

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: agm009366776).

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 agm009366776
data_agm009366776
_cell_length_a     11.10140
_cell_length_b     11.10140
_cell_length_c     7.97876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.82069
_cell_volume       449.15334
_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 0.15245 0.84755 0.25000 1.00000
  Ba2 Ba 0.84755 0.15245 0.75000 1.00000
  Ba3 Ba 0.95283 0.04717 0.25000 1.00000
  Ba4 Ba 0.04717 0.95283 0.75000 1.00000
  Mg1 Mg 0.69266 0.30734 0.94495 1.00000
  Mg2 Mg 0.30734 0.69266 0.05505 1.00000
  Mg3 Mg 0.30734 0.69266 0.44495 1.00000
  Mg4 Mg 0.69266 0.30734 0.55505 1.00000
  Sn1 Sn 0.22052 0.77948 0.75000 1.00000
  Sn2 Sn 0.77948 0.22052 0.25000 1.00000
  Sn3 Sn 0.56247 0.43753 0.43248 1.00000
  Sn4 Sn 0.43753 0.56247 0.56752 1.00000
  Sn5 Sn 0.43753 0.56247 0.93248 1.00000
  Sn6 Sn 0.56247 0.43753 0.06752 1.00000
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