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Ba(MgSn)2

Alexandria ALEX

Alex-ID: agm005238982 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba(MgSn)2
Alex-ID
agm005238982
Elements
3
Sites
20
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
595.91
ų
Cell a
4.9320
Å
Cell b
4.9320
Å
Cell c
24.4984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(MgSn)2
Ba
4.00 · 20.0%
Mg
8.00 · 40.0%
Sn
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.4896
eV/atom
Corrected total energy
-62.2618
eV
Raw total energy
-62.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
3.7134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5763_spg1

Decomposition

Ba(MgSn)2

Computed at

2024-10-06 01:30:46

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: agm005238982).

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 agm005238982
data_agm005238982
_cell_length_a     4.93197
_cell_length_b     4.93197
_cell_length_c     24.49841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       595.90659
_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 0.00000 0.50000 0.37827 1.00000
  Ba2 Ba 0.50000 0.00000 0.62173 1.00000
  Ba3 Ba 0.00000 0.50000 0.87170 1.00000
  Ba4 Ba 0.50000 0.00000 0.12830 1.00000
  Mg1 Mg 0.00000 0.00000 0.74870 1.00000
  Mg2 Mg 0.50000 0.50000 0.74870 1.00000
  Mg3 Mg 0.00000 0.00000 0.25130 1.00000
  Mg4 Mg 0.50000 0.50000 0.25130 1.00000
  Mg5 Mg 0.50000 0.50000 0.00000 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50000 0.00000 0.43344 1.00000
  Mg8 Mg 0.00000 0.50000 0.56656 1.00000
  Sn1 Sn 0.50000 0.00000 0.31744 1.00000
  Sn2 Sn 0.00000 0.50000 0.68256 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.50000 0.00000 0.81550 1.00000
  Sn6 Sn 0.00000 0.50000 0.18450 1.00000
  Sn7 Sn 0.50000 0.00000 0.93435 1.00000
  Sn8 Sn 0.00000 0.50000 0.06565 1.00000
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