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Mg(Sn3Pt)2

Alexandria ALEX

Alex-ID: agm097302595 · Space group: Cm (#8)

Basic Information

Formula
Mg(Sn3Pt)2
Alex-ID
agm097302595
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
229.39
ų
Cell a
4.2151
Å
Cell b
5.5384
Å
Cell c
10.0598
Å
α angle
93.22
°
β angle
101.94
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Sn3Pt)2
Mg
1.00 · 11.1%
Sn
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.2338
eV/atom
Corrected total energy
-39.8922
eV
Raw total energy
-39.8922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1068
eV
DOS at Fermi level
3.1276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6265_spg12

Decomposition

MgSn5Pt3 Mg4Sn6Pt5 Sn

Computed at

2025-04-07 02:15:06

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: agm097302595).

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 agm097302595
data_agm097302595
_cell_length_a     4.21515
_cell_length_b     5.53844
_cell_length_c     10.05979
_cell_angle_alpha  93.22256
_cell_angle_beta   101.94133
_cell_angle_gamma  89.87283
_cell_volume       229.39333
_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 0.73449 0.60970 0.88426 1.00000
  Sn1 Sn 0.28500 0.04006 0.98594 1.00000
  Sn2 Sn 0.52567 0.33194 0.46853 1.00000
  Sn3 Sn 0.12819 0.73265 0.66929 1.00000
  Sn4 Sn 0.86955 0.34960 0.15901 1.00000
  Sn5 Sn 0.65969 0.12914 0.73676 1.00000
  Sn6 Sn 0.44795 0.86710 0.31443 1.00000
  Pt1 Pt 0.85749 0.83981 0.12969 1.00000
  Pt2 Pt 0.99197 0.60000 0.40209 1.00000
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