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SrSm6OsBr12

Alexandria ALEX

Alex-ID: agm022220964 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
SrSm6OsBr12
Alex-ID
agm022220964
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
721.90
ų
Cell a
9.4684
Å
Cell b
9.4684
Å
Cell c
9.4684
Å
α angle
106.19
°
β angle
106.19
°
γ angle
106.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSm6OsBr12
Sr
1.00 · 5.0%
Sm
6.00 · 30.0%
Os
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6533
eV/atom
Corrected total energy
-94.4002
eV
Raw total energy
-94.4002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0756
Total magnetisation
2.0830
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

SrSm6OsBr12

Computed at

2024-11-01 14:41:00.201288

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: agm022220964).

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 agm022220964
data_agm022220964
_cell_length_a     9.46841
_cell_length_b     9.46841
_cell_length_c     9.46841
_cell_angle_alpha  106.19483
_cell_angle_beta   106.19483
_cell_angle_gamma  106.19483
_cell_volume       721.89560
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.30956 0.10273 0.01837 1.00000
  Sm2 Sm 0.98163 0.69044 0.89727 1.00000
  Sm3 Sm 0.69044 0.89727 0.98163 1.00000
  Sm4 Sm 0.89727 0.98163 0.69044 1.00000
  Sm5 Sm 0.10273 0.01837 0.30956 1.00000
  Sm6 Sm 0.01837 0.30956 0.10273 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.85333 0.63602 0.55179 1.00000
  Br2 Br 0.92705 0.32135 0.78259 1.00000
  Br3 Br 0.32135 0.78259 0.92705 1.00000
  Br4 Br 0.78259 0.92705 0.32135 1.00000
  Br5 Br 0.36398 0.44821 0.14667 1.00000
  Br6 Br 0.55179 0.85333 0.63602 1.00000
  Br7 Br 0.21741 0.07295 0.67865 1.00000
  Br8 Br 0.67865 0.21741 0.07295 1.00000
  Br9 Br 0.07295 0.67865 0.21741 1.00000
  Br10 Br 0.44821 0.14667 0.36398 1.00000
  Br11 Br 0.14667 0.36398 0.44821 1.00000
  Br12 Br 0.63602 0.55179 0.85333 1.00000
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