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Mn3SnCl8

Alexandria ALEX

Alex-ID: agm006006502 · Space group: R-3m (#166)

Basic Information

Formula
Mn3SnCl8
Alex-ID
agm006006502
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
330.81
ų
Cell a
7.7283
Å
Cell b
7.7278
Å
Cell c
7.8503
Å
α angle
120.14
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3SnCl8
Mn
3.00 · 25.0%
Sn
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.4287
eV/atom
Corrected total energy
-58.6873
eV
Raw total energy
-58.6873
eV

Electronic Structure

Indirect band gap
1.9648
eV
Direct band gap
2.0423
eV
DOS at Fermi level
0.0000
Total magnetisation
14.9697
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

SnCl2 MnCl2

Computed at

2023-09-07 23:09:30.629732

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: agm006006502).

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 agm006006502
data_agm006006502
_cell_length_a     7.72830
_cell_length_b     7.72777
_cell_length_c     7.85031
_cell_angle_alpha  120.14001
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00227
_cell_volume       330.80522
_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 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26076 0.52153 0.78650 1.00000
  Cl2 Cl 0.73924 0.47847 0.21350 1.00000
  Cl3 Cl 0.28673 0.03082 0.77936 1.00000
  Cl4 Cl 0.74409 0.03082 0.77936 1.00000
  Cl5 Cl 0.74406 0.48813 0.77954 1.00000
  Cl6 Cl 0.25594 0.51187 0.22046 1.00000
  Cl7 Cl 0.25591 0.96917 0.22064 1.00000
  Cl8 Cl 0.71327 0.96917 0.22064 1.00000
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