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Mn5Sn

Alexandria ALEX

Alex-ID: agm002289697 · Space group: R32 (#155)

Basic Information

Formula
Mn5Sn
Alex-ID
agm002289697
Elements
2
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
80.58
ų
Cell a
4.6333
Å
Cell b
4.6333
Å
Cell c
5.0911
Å
α angle
62.95
°
β angle
62.95
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Sn
Mn
5.00 · 83.3%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
0.2668
eV/atom
Corrected total energy
-48.2498
eV
Raw total energy
-48.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.2789
Total magnetisation
1.3360
μB

Additional Information

Prototype ID

AB5_33_spg155

Decomposition

MnSn Mn

Computed at

2018-12-25 19:14:08

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: agm002289697).

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 agm002289697
data_agm002289697
_cell_length_a     4.63334
_cell_length_b     4.63335
_cell_length_c     5.09107
_cell_angle_alpha  62.94861
_cell_angle_beta   62.94847
_cell_angle_gamma  60.05179
_cell_volume       80.58379
_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 0.66286 0.66220 0.01231 1.00000
  Mn2 Mn 0.82228 0.17773 0.50000 1.00000
  Mn3 Mn 0.17700 0.50027 0.50011 1.00000
  Mn4 Mn 0.49975 0.82301 0.49988 1.00000
  Mn5 Mn 0.33781 0.33716 0.98768 1.00000
  Sn1 Sn 0.00028 0.99973 0.99999 1.00000
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