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Mg2SnPt

Alexandria ALEX

Alex-ID: agm005708434 · Space group: C2/c (#15)

Basic Information

Formula
Mg2SnPt
Alex-ID
agm005708434
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.10
ų
Cell a
5.6070
Å
Cell b
5.6139
Å
Cell c
7.0052
Å
α angle
59.29
°
β angle
66.41
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SnPt
Mg
4.00 · 50.0%
Sn
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.4354
eV/atom
Corrected total energy
-30.0432
eV
Raw total energy
-30.0432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
2.8290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_283_spg74

Decomposition

MgSnPt Mg3Pt Mg2Sn

Computed at

2023-07-12 06:14:17.646312

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: agm005708434).

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 agm005708434
data_agm005708434
_cell_length_a     5.60697
_cell_length_b     5.61393
_cell_length_c     7.00520
_cell_angle_alpha  59.28909
_cell_angle_beta   66.40928
_cell_angle_gamma  60.04098
_cell_volume       161.09885
_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 0.24354 0.18759 0.37986 1.00000
  Mg2 Mg 0.75646 0.81241 0.62014 1.00000
  Mg3 Mg 0.18900 0.68759 0.87986 1.00000
  Mg4 Mg 0.81100 0.31241 0.12014 1.00000
  Sn1 Sn 0.71053 0.25000 0.75000 1.00000
  Sn2 Sn 0.28947 0.75000 0.25000 1.00000
  Pt1 Pt 0.77866 0.75000 0.25000 1.00000
  Pt2 Pt 0.22134 0.25000 0.75000 1.00000
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