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SnHSe

Alexandria ALEX

Alex-ID: agm003601366 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SnHSe
Alex-ID
agm003601366
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
146.03
ų
Cell a
4.1426
Å
Cell b
6.1331
Å
Cell c
6.4516
Å
α angle
85.16
°
β angle
71.28
°
γ angle
70.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHSe
Sn
2.00 · 33.3%
H
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-22.4990
eV
Raw total energy
-22.4990
eV

Electronic Structure

Indirect band gap
1.4038
eV
Direct band gap
1.4038
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1012_spg8

Decomposition

SnH2Se SnSe

Computed at

2022-03-07 06:13:23.558086

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: agm003601366).

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 agm003601366
data_agm003601366
_cell_length_a     4.14262
_cell_length_b     6.13308
_cell_length_c     6.45164
_cell_angle_alpha  85.16215
_cell_angle_beta   71.28467
_cell_angle_gamma  70.21025
_cell_volume       146.02630
_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
  Sn1 Sn 0.64039 0.09322 0.41600 1.00000
  Sn2 Sn 0.51119 0.71270 0.05903 1.00000
  H1 H 0.84395 0.28410 0.82052 1.00000
  H2 H 0.29743 0.01271 0.18715 1.00000
  Se1 Se 0.90551 0.62802 0.35532 1.00000
  Se2 Se 0.00774 0.03474 0.74212 1.00000
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