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Mg2Sn2Pd3

Alexandria ALEX

Alex-ID: agm005558331 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Sn2Pd3
Alex-ID
agm005558331
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.68
ų
Cell a
4.6306
Å
Cell b
4.6543
Å
Cell c
7.6313
Å
α angle
89.87
°
β angle
107.72
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sn2Pd3
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.5572
eV/atom
Corrected total energy
-30.6738
eV
Raw total energy
-30.6738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
1.6064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

Mg(SnPd)2 Mg2SnPd3 Mg4Sn6Pd5

Computed at

2023-06-09 08:28:40.667171

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: agm005558331).

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 agm005558331
data_agm005558331
_cell_length_a     4.63062
_cell_length_b     4.65429
_cell_length_c     7.63130
_cell_angle_alpha  89.86513
_cell_angle_beta   107.71682
_cell_angle_gamma  120.48473
_cell_volume       132.67792
_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 0.26124 0.13046 0.39195 1.00000
  Mg2 Mg 0.73876 0.86954 0.60805 1.00000
  Sn1 Sn 0.78388 0.39233 0.17737 1.00000
  Sn2 Sn 0.21612 0.60767 0.82263 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.51445 0.25770 0.77372 1.00000
  Pd3 Pd 0.48555 0.74230 0.22628 1.00000
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