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SnAsOsAuCl

Alexandria ALEX

Alex-ID: agm002054497 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
SnAsOsAuCl
Alex-ID
agm002054497
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
223.75
ų
Cell a
5.9347
Å
Cell b
3.2496
Å
Cell c
12.8124
Å
α angle
90.00
°
β angle
115.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAsOsAuCl
Os
2.00 · 20.0%
As
2.00 · 20.0%
Au
2.00 · 20.0%
Sn
2.00 · 20.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4722
eV/atom
Formation energy
-0.0526
eV/atom
Corrected total energy
-49.3530
eV
Raw total energy
-49.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_44_spg8

Decomposition

SnAu As2Os SnCl2 Au Os

Computed at

2021-10-23 01:16:21

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: agm002054497).

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 agm002054497
data_agm002054497
_cell_length_a     5.93474
_cell_length_b     3.24958
_cell_length_c     12.81238
_cell_angle_alpha  90.00000
_cell_angle_beta   115.10207
_cell_angle_gamma  90.00000
_cell_volume       223.75489
_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
  Os1 Os 0.45301 0.00000 0.16227 1.00000
  Os2 Os 0.45301 0.50000 0.66227 1.00000
  As1 As 0.67431 0.00000 0.60400 1.00000
  As2 As 0.67431 0.50000 0.10400 1.00000
  Au1 Au 0.81814 0.00000 0.83533 1.00000
  Au2 Au 0.81814 0.50000 0.33533 1.00000
  Sn1 Sn 0.06719 0.00000 0.52344 1.00000
  Sn2 Sn 0.06719 0.50000 0.02344 1.00000
  Cl1 Cl 0.27582 0.00000 0.29683 1.00000
  Cl2 Cl 0.27582 0.50000 0.79683 1.00000
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