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Mg(Sn3Pd)2

Alexandria ALEX

Alex-ID: agm097989873 · Space group: Cm (#8)

Basic Information

Formula
Mg(Sn3Pd)2
Alex-ID
agm097989873
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
226.48
ų
Cell a
4.0841
Å
Cell b
5.6235
Å
Cell c
10.4933
Å
α angle
73.55
°
β angle
78.92
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Sn3Pd)2
Mg
1.00 · 11.1%
Sn
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-37.8200
eV
Raw total energy
-37.8200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0727
eV
DOS at Fermi level
3.2180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6337_spg8

Decomposition

MgSn5Pd3 Mg4Sn6Pd5 Sn

Computed at

2025-04-07 02:29:41

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: agm097989873).

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 agm097989873
data_agm097989873
_cell_length_a     4.08413
_cell_length_b     5.62351
_cell_length_c     10.49326
_cell_angle_alpha  73.54743
_cell_angle_beta   78.92309
_cell_angle_gamma  89.87478
_cell_volume       226.47689
_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 0.27076 0.38906 0.88727 1.00000
  Sn1 Sn 0.71357 0.91034 0.98249 1.00000
  Sn2 Sn 0.47293 0.35657 0.47477 1.00000
  Sn3 Sn 0.87909 0.61138 0.66383 1.00000
  Sn4 Sn 0.12358 0.52800 0.16126 1.00000
  Sn5 Sn 0.34140 0.97040 0.73907 1.00000
  Sn6 Sn 0.54831 0.00431 0.31512 1.00000
  Pd1 Pd 0.13872 0.06011 0.13238 1.00000
  Pd2 Pd 0.01163 0.66983 0.39381 1.00000
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