Navigation

HEAS Data Platform · Materials Science Database

MnSn2F8

Alexandria ALEX

Alex-ID: agm005996563 · Space group: P-3m1 (#164)

Basic Information

Formula
MnSn2F8
Alex-ID
agm005996563
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
176.18
ų
Cell a
4.3900
Å
Cell b
6.8075
Å
Cell c
6.8076
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSn2F8
Mn
1.00 · 9.1%
Sn
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2056
eV/atom
Formation energy
-2.6354
eV/atom
Corrected total energy
-57.5287
eV
Raw total energy
-55.8478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
1.0253
Total magnetisation
4.5947
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

MnSnF6 Sn5F12 MnF2

Computed at

2023-10-16 05:18:52.490580

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: agm005996563).

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 agm005996563
data_agm005996563
_cell_length_a     4.39001
_cell_length_b     6.80752
_cell_length_c     6.80759
_cell_angle_alpha  120.00479
_cell_angle_beta   90.00235
_cell_angle_gamma  90.00264
_cell_volume       176.18066
_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 0.99999 1.00000
  Sn1 Sn 0.25086 0.33335 0.66670 1.00000
  Sn2 Sn 0.74914 0.66665 0.33328 1.00000
  F1 F 0.24949 0.66664 0.33327 1.00000
  F2 F 0.75051 0.33336 0.66669 1.00000
  F3 F 0.75845 0.84291 0.15543 1.00000
  F4 F 0.24153 0.15548 0.31257 1.00000
  F5 F 0.24158 0.68749 0.84292 1.00000
  F6 F 0.24155 0.15710 0.84456 1.00000
  F7 F 0.75847 0.84451 0.68741 1.00000
  F8 F 0.75842 0.31251 0.15707 1.00000
Get direct link