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Mg3SnPt12

Alexandria ALEX

Alex-ID: agm005871663 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg3SnPt12
Alex-ID
agm005871663
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.29
ų
Cell a
3.9872
Å
Cell b
3.9872
Å
Cell c
15.9319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3SnPt12
Mg
3.00 · 18.8%
Sn
1.00 · 6.3%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.5172
eV/atom
Corrected total energy
-90.1174
eV
Raw total energy
-90.1174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.8115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

MgSnPt6 MgPt3

Computed at

2023-07-22 03:32:25.201979

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: agm005871663).

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 agm005871663
data_agm005871663
_cell_length_a     3.98725
_cell_length_b     3.98725
_cell_length_c     15.93189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.28764
_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 0.00000 0.25405 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.74595 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.25329 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.74671 1.00000
  Pt5 Pt 0.50000 0.00000 0.13053 1.00000
  Pt6 Pt 0.50000 0.00000 0.37688 1.00000
  Pt7 Pt 0.50000 0.00000 0.62312 1.00000
  Pt8 Pt 0.50000 0.00000 0.86947 1.00000
  Pt9 Pt 0.00000 0.50000 0.13053 1.00000
  Pt10 Pt 0.00000 0.50000 0.37688 1.00000
  Pt11 Pt 0.00000 0.50000 0.62312 1.00000
  Pt12 Pt 0.00000 0.50000 0.86947 1.00000
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