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Mg(SnPt)2

Alexandria ALEX

Alex-ID: agm002932376 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(SnPt)2
Alex-ID
agm002932376
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.00
ų
Cell a
4.8656
Å
Cell b
4.8656
Å
Cell c
5.9873
Å
α angle
66.03
°
β angle
66.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(SnPt)2
Mg
1.00 · 20.0%
Sn
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4190
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-22.8864
eV
Raw total energy
-22.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
2.1388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mg4Sn6Pt5 SnPt MgPt

Computed at

2017-11-11 13:22:13

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: agm002932376).

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 agm002932376
data_agm002932376
_cell_length_a     4.86555
_cell_length_b     4.86555
_cell_length_c     5.98726
_cell_angle_alpha  66.02576
_cell_angle_beta   66.02576
_cell_angle_gamma  90.00000
_cell_volume       116.00171
_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 0.00000 1.00000
  Sn1 Sn 0.35761 0.35761 0.28477 1.00000
  Sn2 Sn 0.64239 0.64239 0.71523 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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