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SnHSe

Alexandria ALEX

Alex-ID: agm005608658 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
SnHSe
Alex-ID
agm005608658
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.50
ų
Cell a
4.2962
Å
Cell b
4.2995
Å
Cell c
9.9381
Å
α angle
102.49
°
β angle
102.86
°
γ angle
90.00
°

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
0.0069
eV/atom
Formation energy
-0.3068
eV/atom
Corrected total energy
-23.3071
eV
Raw total energy
-23.3071
eV

Electronic Structure

Indirect band gap
0.6518
eV
Direct band gap
0.6518
eV
DOS at Fermi level
-0.0467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_389_spg12

Decomposition

SnH2Se SnSe

Computed at

2023-06-17 16:10:24.075913

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: agm005608658).

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 agm005608658
data_agm005608658
_cell_length_a     4.29618
_cell_length_b     4.29949
_cell_length_c     9.93809
_cell_angle_alpha  102.49245
_cell_angle_beta   102.86252
_cell_angle_gamma  89.99997
_cell_volume       174.50280
_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 0.67722 0.17879 0.35759 1.00000
  Sn2 Sn 0.32278 0.82121 0.64241 1.00000
  H1 H 0.50000 0.91254 0.00000 1.00000
  H2 H 0.50000 0.08746 1.00000 1.00000
  Se1 Se 0.17488 0.67698 0.35395 1.00000
  Se2 Se 0.82512 0.32302 0.64605 1.00000
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