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Mg3SnPt2

Alexandria ALEX

Alex-ID: agm005603453 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Mg3SnPt2
Alex-ID
agm005603453
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
226.51
ų
Cell a
4.1553
Å
Cell b
6.4673
Å
Cell c
8.4288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3SnPt2
Mg
6.00 · 50.0%
Sn
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.6326
eV/atom
Corrected total energy
-49.5163
eV
Raw total energy
-49.5163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1076
eV
DOS at Fermi level
4.7019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_161_spg26

Decomposition

Mg2Pt MgSnPt

Computed at

2023-08-22 15:19:39.507824

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: agm005603453).

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 agm005603453
data_agm005603453
_cell_length_a     4.15531
_cell_length_b     6.46732
_cell_length_c     8.42877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.51237
_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 0.45489 0.92889 1.00000
  Mg2 Mg 0.00000 0.95489 0.07111 1.00000
  Mg3 Mg 0.50000 0.65092 0.19586 1.00000
  Mg4 Mg 0.50000 0.15092 0.80414 1.00000
  Mg5 Mg 0.00000 0.35484 0.29695 1.00000
  Mg6 Mg 0.00000 0.85484 0.70305 1.00000
  Sn1 Sn 0.50000 0.54493 0.59040 1.00000
  Sn2 Sn 0.50000 0.04493 0.40960 1.00000
  Pt1 Pt 0.50000 0.74472 0.88745 1.00000
  Pt2 Pt 0.50000 0.24472 0.11255 1.00000
  Pt3 Pt 0.00000 0.24970 0.60817 1.00000
  Pt4 Pt 0.00000 0.74970 0.39183 1.00000
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