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K3MnSnCl8

Alexandria ALEX

Alex-ID: agm021810550 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
K3MnSnCl8
Alex-ID
agm021810550
Elements
4
Sites
26
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
838.45
ų
Cell a
7.6292
Å
Cell b
8.8221
Å
Cell c
12.4574
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MnSnCl8
K
6.00 · 23.1%
Mn
2.00 · 7.7%
Sn
2.00 · 7.7%
Cl
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-1.8230
eV/atom
Corrected total energy
-100.4187
eV
Raw total energy
-100.4187
eV

Electronic Structure

Indirect band gap
0.5861
eV
Direct band gap
0.5861
eV
DOS at Fermi level
-0.1566
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

ABC3D8_4_spg31

Decomposition

K2Mn3Cl8 K2MnCl4 K2SnCl6 KSn2Cl5

Computed at

2025-02-28 14:39:19

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: agm021810550).

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 agm021810550
data_agm021810550
_cell_length_a     7.62919
_cell_length_b     8.82206
_cell_length_c     12.45745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       838.45116
_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
  K1 K 0.96507 0.75025 0.60904 1.00000
  K2 K 0.46507 0.74975 0.39096 1.00000
  K3 K 0.96507 0.24975 0.60904 1.00000
  K4 K 0.88203 0.00000 0.12108 1.00000
  K5 K 0.38203 0.50000 0.87892 1.00000
  K6 K 0.46507 0.25025 0.39096 1.00000
  Mn1 Mn 0.88159 0.50000 0.34841 1.00000
  Mn2 Mn 0.38159 0.00000 0.65159 1.00000
  Sn1 Sn 0.39286 0.00000 0.00429 1.00000
  Sn2 Sn 0.89286 0.50000 0.99571 1.00000
  Cl1 Cl 0.65250 0.50000 0.23077 1.00000
  Cl2 Cl 0.12152 0.29317 0.04130 1.00000
  Cl3 Cl 0.62152 0.79317 0.95870 1.00000
  Cl4 Cl 0.20684 0.00000 0.48788 1.00000
  Cl5 Cl 0.70684 0.50000 0.51212 1.00000
  Cl6 Cl 0.89922 0.24346 0.33387 1.00000
  Cl7 Cl 0.15250 0.00000 0.76923 1.00000
  Cl8 Cl 0.15362 0.50000 0.43215 1.00000
  Cl9 Cl 0.62152 0.20683 0.95870 1.00000
  Cl10 Cl 0.48631 0.00000 0.20624 1.00000
  Cl11 Cl 0.12152 0.70683 0.04130 1.00000
  Cl12 Cl 0.65362 0.00000 0.56785 1.00000
  Cl13 Cl 0.98631 0.50000 0.79376 1.00000
  Cl14 Cl 0.89922 0.75654 0.33387 1.00000
  Cl15 Cl 0.39922 0.25654 0.66613 1.00000
  Cl16 Cl 0.39922 0.74346 0.66613 1.00000
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