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Sr(As2Os3)2

Alexandria ALEX

Alex-ID: agm002136174 · Space group: P-6m2 (#187)

Basic Information

Formula
Sr(As2Os3)2
Alex-ID
agm002136174
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
178.38
ų
Cell a
3.9557
Å
Cell b
7.2161
Å
Cell c
7.2161
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(As2Os3)2
Sr
1.00 · 9.1%
As
4.00 · 36.4%
Os
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4053
eV/atom
Formation energy
0.1175
eV/atom
Corrected total energy
-86.3740
eV
Raw total energy
-86.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
6.4956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

As2Os SrAs Os

Computed at

2023-03-24 06:29:45.848074

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: agm002136174).

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 agm002136174
data_agm002136174
_cell_length_a     3.95572
_cell_length_b     7.21606
_cell_length_c     7.21605
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.38417
_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
  Sr1 Sr 0.00000 0.00000 0.00001 1.00000
  As1 As 0.50000 0.18962 0.81038 1.00000
  As2 As 0.50000 0.62076 0.81038 1.00000
  As3 As 0.00000 0.66667 0.33333 1.00000
  As4 As 0.50000 0.18962 0.37924 1.00000
  Os1 Os 0.50000 0.79618 0.59235 1.00000
  Os2 Os 0.50000 0.79618 0.20382 1.00000
  Os3 Os 0.00000 0.46281 0.53719 1.00000
  Os4 Os 0.00000 0.07439 0.53719 1.00000
  Os5 Os 0.00000 0.46281 0.92561 1.00000
  Os6 Os 0.50000 0.40765 0.20382 1.00000
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