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Ba2MgSn12

Alexandria ALEX

Alex-ID: agm005779331 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ba2MgSn12
Alex-ID
agm005779331
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
956.21
ų
Cell a
7.1903
Å
Cell b
7.1903
Å
Cell c
18.4953
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2MgSn12
Ba
4.00 · 13.3%
Mg
2.00 · 6.7%
Sn
24.00 · 80.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-113.1917
eV
Raw total energy
-113.1917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
10.5351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_87_spg125

Decomposition

BaSn5 Ba(MgSn)2 Sn

Computed at

2023-07-20 03:15:08.957676

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: agm005779331).

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 agm005779331
data_agm005779331
_cell_length_a     7.19026
_cell_length_b     7.19026
_cell_length_c     18.49535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       956.20761
_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 0.50000 0.00000 0.25138 1.00000
  Ba2 Ba 0.00000 0.50000 0.25138 1.00000
  Ba3 Ba 0.00000 0.50000 0.74862 1.00000
  Ba4 Ba 0.50000 0.00000 0.74862 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.81100 1.00000
  Sn2 Sn 0.00000 0.00000 0.81100 1.00000
  Sn3 Sn 0.75038 0.74962 0.90845 1.00000
  Sn4 Sn 0.25038 0.75038 0.90845 1.00000
  Sn5 Sn 0.00000 0.00000 0.35182 1.00000
  Sn6 Sn 0.24962 0.74962 0.09155 1.00000
  Sn7 Sn 0.84081 0.34081 0.56649 1.00000
  Sn8 Sn 0.50000 0.50000 0.35182 1.00000
  Sn9 Sn 0.24962 0.25038 0.90845 1.00000
  Sn10 Sn 0.74962 0.75038 0.09155 1.00000
  Sn11 Sn 0.34081 0.15919 0.56649 1.00000
  Sn12 Sn 0.65919 0.15919 0.43351 1.00000
  Sn13 Sn 0.00000 0.00000 0.64818 1.00000
  Sn14 Sn 0.15919 0.34081 0.43351 1.00000
  Sn15 Sn 0.25038 0.24962 0.09155 1.00000
  Sn16 Sn 0.84081 0.65919 0.43351 1.00000
  Sn17 Sn 0.65919 0.84081 0.56649 1.00000
  Sn18 Sn 0.00000 0.00000 0.18900 1.00000
  Sn19 Sn 0.15919 0.65919 0.56649 1.00000
  Sn20 Sn 0.50000 0.50000 0.64818 1.00000
  Sn21 Sn 0.74962 0.24962 0.90845 1.00000
  Sn22 Sn 0.50000 0.50000 0.18900 1.00000
  Sn23 Sn 0.34081 0.84081 0.43351 1.00000
  Sn24 Sn 0.75038 0.25038 0.09155 1.00000
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