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Sm3Ga9Os2

Alexandria ALEX

Alex-ID: agm003359331 · Space group: Immm (#71)

Basic Information

Formula
Sm3Ga9Os2
Alex-ID
agm003359331
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
259.35
ų
Cell a
4.3239
Å
Cell b
8.2015
Å
Cell c
8.2015
Å
α angle
70.40
°
β angle
74.72
°
γ angle
74.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ga9Os2
Sm
3.00 · 21.4%
Ga
9.00 · 64.3%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.4716
eV/atom
Corrected total energy
-70.4967
eV
Raw total energy
-70.4967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2093
eV
DOS at Fermi level
3.7022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Sm(GaOs2)2 Ga3Os SmGa2

Computed at

2022-02-04 15:46:49.646390

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: agm003359331).

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 agm003359331
data_agm003359331
_cell_length_a     4.32393
_cell_length_b     8.20153
_cell_length_c     8.20153
_cell_angle_alpha  70.40192
_cell_angle_beta   74.71591
_cell_angle_gamma  74.71591
_cell_volume       259.35157
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.70144 0.29856 0.29856 1.00000
  Sm3 Sm 0.29856 0.70144 0.70144 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65216 0.98587 0.70980 1.00000
  Ga3 Ga 0.34784 0.01413 0.29020 1.00000
  Ga4 Ga 0.65216 0.70980 0.98587 1.00000
  Ga5 Ga 0.34784 0.29020 0.01413 1.00000
  Ga6 Ga 0.87049 0.84622 0.41281 1.00000
  Ga7 Ga 0.12951 0.15378 0.58719 1.00000
  Ga8 Ga 0.87049 0.41281 0.84622 1.00000
  Ga9 Ga 0.12951 0.58719 0.15378 1.00000
  Os1 Os 0.50000 0.32516 0.67484 1.00000
  Os2 Os 0.50000 0.67484 0.32516 1.00000
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