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Mn4SnAu8

Alexandria ALEX

Alex-ID: agm097842748 · Space group: Pm (#6)

Basic Information

Formula
Mn4SnAu8
Alex-ID
agm097842748
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
237.44
ų
Cell a
7.7033
Å
Cell b
4.7082
Å
Cell c
7.5743
Å
α angle
90.00
°
β angle
120.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4SnAu8
Mn
4.00 · 30.8%
Sn
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-66.7621
eV
Raw total energy
-66.7621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
6.0105
Total magnetisation
16.6578
μB

Additional Information

Prototype ID

AB4C8_1079_spg1

Decomposition

SnAu Mn MnAu2

Computed at

2025-06-16 19:16:37

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: agm097842748).

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 agm097842748
data_agm097842748
_cell_length_a     7.70326
_cell_length_b     4.70816
_cell_length_c     7.57430
_cell_angle_alpha  90.00000
_cell_angle_beta   120.19268
_cell_angle_gamma  90.00000
_cell_volume       237.43909
_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 0.99915 0.50000 0.04386 1.00000
  Mn2 Mn 0.70678 0.50000 0.18979 1.00000
  Mn3 Mn 0.42469 0.50000 0.34027 1.00000
  Mn4 Mn 0.08657 0.00000 0.65940 1.00000
  Sn1 Sn 0.78031 0.00000 0.80609 1.00000
  Au1 Au 0.93007 0.00000 0.22922 1.00000
  Au2 Au 0.22498 0.00000 0.08128 1.00000
  Au3 Au 0.36537 0.00000 0.52008 1.00000
  Au4 Au 0.85086 0.50000 0.61098 1.00000
  Au5 Au 0.13276 0.50000 0.46552 1.00000
  Au6 Au 0.64592 0.00000 0.35796 1.00000
  Au7 Au 0.56738 0.50000 0.78232 1.00000
  Au8 Au 0.28517 0.50000 0.91323 1.00000
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