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SrMg7Os3

Alexandria ALEX

Alex-ID: agm012805740 · Space group: Cm (#8)

Basic Information

Formula
SrMg7Os3
Alex-ID
agm012805740
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
228.42
ų
Cell a
5.5743
Å
Cell b
5.5743
Å
Cell c
7.4332
Å
α angle
83.98
°
β angle
83.98
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg7Os3
Sr
1.00 · 9.1%
Mg
7.00 · 63.6%
Os
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2899
eV/atom
Formation energy
0.2478
eV/atom
Corrected total energy
-43.8146
eV
Raw total energy
-43.8146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.9838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_650_spg8

Decomposition

Sr6Mg23 Sr2Mg17 Os

Computed at

2024-05-29 19:54:07.077750

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: agm012805740).

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 agm012805740
data_agm012805740
_cell_length_a     5.57432
_cell_length_b     5.57432
_cell_length_c     7.43317
_cell_angle_alpha  83.97643
_cell_angle_beta   83.97643
_cell_angle_gamma  89.95137
_cell_volume       228.41604
_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 0.16276 0.16276 0.96978 1.00000
  Mg1 Mg 0.57394 0.57394 0.77265 1.00000
  Mg2 Mg 0.74943 0.74943 0.09077 1.00000
  Mg3 Mg 0.27745 0.27745 0.50345 1.00000
  Mg4 Mg 0.63450 0.23269 0.19642 1.00000
  Mg5 Mg 0.23269 0.63450 0.19642 1.00000
  Mg6 Mg 0.71078 0.09378 0.67956 1.00000
  Mg7 Mg 0.09378 0.71078 0.67956 1.00000
  Os1 Os 0.96524 0.96524 0.37732 1.00000
  Os2 Os 0.50221 0.82090 0.43269 1.00000
  Os3 Os 0.82090 0.50221 0.43269 1.00000
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