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Mn2SnPt8

Alexandria ALEX

Alex-ID: agm005966435 · Space group: C2/m (#12)

Basic Information

Formula
Mn2SnPt8
Alex-ID
agm005966435
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.90
ų
Cell a
4.0115
Å
Cell b
6.3162
Å
Cell c
7.3994
Å
α angle
104.90
°
β angle
105.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SnPt8
Mn
2.00 · 18.2%
Sn
1.00 · 9.1%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.2721
eV/atom
Corrected total energy
-74.0391
eV
Raw total energy
-74.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.2680
Total magnetisation
8.5944
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

SnPt3 MnPt3 SnPt

Computed at

2023-09-27 07:06:25

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: agm005966435).

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 agm005966435
data_agm005966435
_cell_length_a     4.01148
_cell_length_b     6.31620
_cell_length_c     7.39936
_cell_angle_alpha  104.89908
_cell_angle_beta   105.72792
_cell_angle_gamma  90.00001
_cell_volume       173.90337
_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
  Mn1 Mn 0.22498 0.64802 0.44997 1.00000
  Mn2 Mn 0.77502 0.35198 0.55003 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.59704 0.46080 0.19407 1.00000
  Pt2 Pt 0.31829 0.08244 0.63658 1.00000
  Pt3 Pt 0.14638 0.20527 0.29276 1.00000
  Pt4 Pt 0.04665 0.72461 0.09329 1.00000
  Pt5 Pt 0.85362 0.79473 0.70724 1.00000
  Pt6 Pt 0.68171 0.91756 0.36342 1.00000
  Pt7 Pt 0.40296 0.53920 0.80593 1.00000
  Pt8 Pt 0.95335 0.27539 0.90671 1.00000
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