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MgSn6Pd

Alexandria ALEX

Alex-ID: agm003775554 · Space group: C2/m (#12)

Basic Information

Formula
MgSn6Pd
Alex-ID
agm003775554
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.93
ų
Cell a
7.2233
Å
Cell b
6.6205
Å
Cell c
6.4636
Å
α angle
59.19
°
β angle
71.29
°
γ angle
51.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSn6Pd
Mg
1.00 · 12.5%
Sn
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-31.5119
eV
Raw total energy
-31.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
4.0400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_243_spg12

Decomposition

Mg4Sn6Pd5 Mg2Sn Sn

Computed at

2022-04-20 04:10:45.111866

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: agm003775554).

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 agm003775554
data_agm003775554
_cell_length_a     7.22332
_cell_length_b     6.62051
_cell_length_c     6.46364
_cell_angle_alpha  59.19386
_cell_angle_beta   71.28607
_cell_angle_gamma  51.20896
_cell_volume       206.93359
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.76465 0.52494 0.55244 1.00000
  Sn2 Sn 0.76465 0.07738 0.44756 1.00000
  Sn3 Sn 0.23535 0.92262 0.55244 1.00000
  Sn4 Sn 0.23535 0.47506 0.44756 1.00000
  Sn5 Sn 0.72254 0.71160 1.00000 1.00000
  Sn6 Sn 0.27746 0.28840 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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