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MnSn2SbSe5

Alexandria ALEX

Alex-ID: agm005155111 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MnSn2SbSe5
Alex-ID
agm005155111
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
477.68
ų
Cell a
4.0909
Å
Cell b
9.2287
Å
Cell c
12.9755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSn2SbSe5
Mn
2.00 · 11.1%
Sn
4.00 · 22.2%
Sb
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.3479
eV/atom
Corrected total energy
-83.7629
eV
Raw total energy
-83.7629
eV

Electronic Structure

Indirect band gap
0.1566
eV
Direct band gap
0.1878
eV
DOS at Fermi level
1.5378
Total magnetisation
7.9725
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

MnSe2 SnSe Sb Sb2Se3

Computed at

2023-01-16 09:33:18.916091

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: agm005155111).

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 agm005155111
data_agm005155111
_cell_length_a     4.09086
_cell_length_b     9.22871
_cell_length_c     12.97547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.80525
_cell_volume       477.68392
_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 0.53221 0.06442 0.95799 1.00000
  Mn2 Mn 0.46779 0.93558 0.45799 1.00000
  Sn1 Sn 0.87487 0.74973 0.78786 1.00000
  Sn2 Sn 0.10926 0.21851 0.67561 1.00000
  Sn3 Sn 0.12513 0.25027 0.28786 1.00000
  Sn4 Sn 0.89074 0.78149 0.17561 1.00000
  Sb1 Sb 0.78615 0.57229 0.50572 1.00000
  Sb2 Sb 0.21385 0.42771 0.00572 1.00000
  Se1 Se 0.39995 0.79990 0.01991 1.00000
  Se2 Se 0.65459 0.30918 0.86983 1.00000
  Se3 Se 0.48249 0.96498 0.78216 1.00000
  Se4 Se 0.26789 0.53578 0.65826 1.00000
  Se5 Se 0.92759 0.85518 0.56662 1.00000
  Se6 Se 0.60005 0.20010 0.51991 1.00000
  Se7 Se 0.34541 0.69082 0.36983 1.00000
  Se8 Se 0.51751 0.03502 0.28216 1.00000
  Se9 Se 0.73211 0.46422 0.15826 1.00000
  Se10 Se 0.07241 0.14482 0.06662 1.00000
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