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MnSnCl2O

Alexandria ALEX

Alex-ID: agm005014650 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MnSnCl2O
Alex-ID
agm005014650
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.94
ų
Cell a
3.5660
Å
Cell b
7.5791
Å
Cell c
8.6393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSnCl2O
Mn
2.00 · 20.0%
Sn
2.00 · 20.0%
Cl
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-1.6191
eV/atom
Corrected total energy
-57.4672
eV
Raw total energy
-52.7009
eV

Electronic Structure

Indirect band gap
2.6729
eV
Direct band gap
2.8429
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9470
μB

Additional Information

Prototype ID

ABCD2_2002_spg63

Decomposition

MnSn2(ClO)2 SnCl2 Mn7Cl12O

Computed at

2022-07-04 23:12:57.298399

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: agm005014650).

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 agm005014650
data_agm005014650
_cell_length_a     3.56605
_cell_length_b     7.57909
_cell_length_c     8.63928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.60671
_cell_volume       226.94368
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.34408 0.68817 0.75000 1.00000
  Sn2 Sn 0.65592 0.31183 0.25000 1.00000
  Cl1 Cl 0.61608 0.23217 0.56362 1.00000
  Cl2 Cl 0.38392 0.76783 0.43638 1.00000
  Cl3 Cl 0.38392 0.76783 0.06362 1.00000
  Cl4 Cl 0.61608 0.23217 0.93638 1.00000
  O1 O 0.93565 0.87130 0.75000 1.00000
  O2 O 0.06435 0.12870 0.25000 1.00000
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