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MnInSn2Se5

Alexandria ALEX

Alex-ID: agm005155121 · Space group: Cmc2_1 (#36)

Basic Information

Formula
MnInSn2Se5
Alex-ID
agm005155121
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
506.08
ų
Cell a
3.8895
Å
Cell b
10.0392
Å
Cell c
13.2111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInSn2Se5
Mn
2.00 · 11.1%
In
2.00 · 11.1%
Sn
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.4126
eV/atom
Corrected total energy
-82.2233
eV
Raw total energy
-82.2233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1741
eV
DOS at Fermi level
2.1607
Total magnetisation
7.9953
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Mn(InSe2)2 MnSe2 SnSe

Computed at

2023-01-16 11:25:09.298628

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: agm005155121).

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 agm005155121
data_agm005155121
_cell_length_a     3.88945
_cell_length_b     10.03919
_cell_length_c     13.21106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.16958
_cell_volume       506.08054
_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 0.77631 0.55262 0.52566 1.00000
  Mn2 Mn 0.22369 0.44738 0.02566 1.00000
  In1 In 0.56866 0.13732 0.96111 1.00000
  In2 In 0.43134 0.86268 0.46111 1.00000
  Sn1 Sn 0.90526 0.81052 0.77528 1.00000
  Sn2 Sn 0.13608 0.27217 0.64394 1.00000
  Sn3 Sn 0.09474 0.18948 0.27528 1.00000
  Sn4 Sn 0.86392 0.72783 0.14394 1.00000
  Se1 Se 0.35318 0.70636 0.99819 1.00000
  Se2 Se 0.69586 0.39171 0.90416 1.00000
  Se3 Se 0.50667 0.01334 0.78573 1.00000
  Se4 Se 0.28336 0.56671 0.65193 1.00000
  Se5 Se 0.97062 0.94123 0.57795 1.00000
  Se6 Se 0.64682 0.29364 0.49819 1.00000
  Se7 Se 0.30414 0.60829 0.40416 1.00000
  Se8 Se 0.49333 0.98666 0.28573 1.00000
  Se9 Se 0.71664 0.43329 0.15193 1.00000
  Se10 Se 0.02938 0.05877 0.07795 1.00000
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