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Mn(Fe3Sn4)2

Alexandria ALEX

Alex-ID: agm071899208 · Space group: R-3 (#148)

Basic Information

Formula
Mn(Fe3Sn4)2
Alex-ID
agm071899208
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
286.91
ų
Cell a
6.5986
Å
Cell b
6.5986
Å
Cell c
6.5986
Å
α angle
88.24
°
β angle
88.24
°
γ angle
88.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(Fe3Sn4)2
Mn
1.00 · 6.7%
Fe
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.1248
eV/atom
Corrected total energy
-90.0958
eV
Raw total energy
-90.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.5219
Total magnetisation
14.9064
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

FeSn Sn MnSn

Computed at

2024-10-11 10:23:36.351243

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: agm071899208).

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 agm071899208
data_agm071899208
_cell_length_a     6.59860
_cell_length_b     6.59860
_cell_length_c     6.59860
_cell_angle_alpha  88.23957
_cell_angle_beta   88.23957
_cell_angle_gamma  88.23957
_cell_volume       286.91486
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.24335 0.55132 0.45204 1.00000
  Fe2 Fe 0.45204 0.24335 0.55132 1.00000
  Fe3 Fe 0.55132 0.45204 0.24335 1.00000
  Fe4 Fe 0.75665 0.44868 0.54796 1.00000
  Fe5 Fe 0.54796 0.75665 0.44868 1.00000
  Fe6 Fe 0.44868 0.54796 0.75665 1.00000
  Sn1 Sn 0.22414 0.22414 0.22414 1.00000
  Sn2 Sn 0.77586 0.77586 0.77586 1.00000
  Sn3 Sn 0.77248 0.08995 0.35321 1.00000
  Sn4 Sn 0.35321 0.77248 0.08995 1.00000
  Sn5 Sn 0.08995 0.35321 0.77248 1.00000
  Sn6 Sn 0.22752 0.91005 0.64679 1.00000
  Sn7 Sn 0.64679 0.22752 0.91005 1.00000
  Sn8 Sn 0.91005 0.64679 0.22752 1.00000
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