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SnAsHOsBr

Alexandria ALEX

Alex-ID: agm002073159 · Space group: Cm (#8)

Basic Information

Formula
SnAsHOsBr
Alex-ID
agm002073159
Elements
5
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.78
ų
Cell a
3.7744
Å
Cell b
3.9301
Å
Cell c
8.6009
Å
α angle
79.57
°
β angle
77.37
°
γ angle
61.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAsHOsBr
Sn
1.00 · 20.0%
As
1.00 · 20.0%
H
1.00 · 20.0%
Os
1.00 · 20.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4108
eV/atom
Formation energy
0.0890
eV/atom
Corrected total energy
-24.3497
eV
Raw total energy
-24.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_231_spg8

Decomposition

As2Os Sn(HBr)2 Sn Os

Computed at

2021-11-09 02:05:54.701781

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: agm002073159).

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 agm002073159
data_agm002073159
_cell_length_a     3.77435
_cell_length_b     3.93006
_cell_length_c     8.60089
_cell_angle_alpha  79.57180
_cell_angle_beta   77.36753
_cell_angle_gamma  61.31598
_cell_volume       108.78319
_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 0.18987 0.34050 0.22959 1.00000
  As1 As 0.10400 0.13599 0.60716 1.00000
  H1 H 0.46386 0.70937 0.31324 1.00000
  Os1 Os 0.47082 0.51102 0.49826 1.00000
  Br1 Br 0.62012 0.72797 0.98222 1.00000
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