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SnBH3Se

Alexandria ALEX

Alex-ID: agm079699223 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
SnBH3Se
Alex-ID
agm079699223
Elements
4
Sites
24
Space group
P2_13 (#198)
Crystal system
cubic
Volume
362.35
ų
Cell a
7.1293
Å
Cell b
7.1293
Å
Cell c
7.1293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBH3Se
Sn
4.00 · 16.7%
B
4.00 · 16.7%
H
12.00 · 50.0%
Se
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.1670
eV/atom
Corrected total energy
-99.5678
eV
Raw total energy
-99.5678
eV

Electronic Structure

Indirect band gap
1.8079
eV
Direct band gap
2.0130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1349_spg198

Decomposition

B2H5 SnH2Se SnSe

Computed at

2025-02-05 08:41:59

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: agm079699223).

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 agm079699223
data_agm079699223
_cell_length_a     7.12926
_cell_length_b     7.12926
_cell_length_c     7.12926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.35499
_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 0.97838 0.97838 0.97838 1.00000
  Sn2 Sn 0.52162 0.02162 0.47838 1.00000
  Sn3 Sn 0.02162 0.47838 0.52162 1.00000
  Sn4 Sn 0.47838 0.52162 0.02162 1.00000
  B1 B 0.57671 0.57671 0.57671 1.00000
  B2 B 0.92329 0.42329 0.07671 1.00000
  B3 B 0.42329 0.07671 0.92329 1.00000
  B4 B 0.07671 0.92329 0.42329 1.00000
  H1 H 0.67397 0.67132 0.47151 1.00000
  H2 H 0.82603 0.32868 0.97151 1.00000
  H3 H 0.32603 0.17132 0.02849 1.00000
  H4 H 0.17397 0.82868 0.52849 1.00000
  H5 H 0.47151 0.67397 0.67132 1.00000
  H6 H 0.97151 0.82603 0.32868 1.00000
  H7 H 0.02849 0.32603 0.17132 1.00000
  H8 H 0.52849 0.17397 0.82868 1.00000
  H9 H 0.67132 0.47151 0.67397 1.00000
  H10 H 0.32868 0.97151 0.82603 1.00000
  H11 H 0.17132 0.02849 0.32603 1.00000
  H12 H 0.82868 0.52849 0.17397 1.00000
  Se1 Se 0.40631 0.40631 0.40631 1.00000
  Se2 Se 0.09369 0.59369 0.90631 1.00000
  Se3 Se 0.59369 0.90631 0.09369 1.00000
  Se4 Se 0.90631 0.09369 0.59369 1.00000
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