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Sm3Ga9Au2

Alexandria ALEX

Alex-ID: agm003359244 · Space group: Immm (#71)

Basic Information

Formula
Sm3Ga9Au2
Alex-ID
agm003359244
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.57
ų
Cell a
4.2978
Å
Cell b
8.3934
Å
Cell c
8.3934
Å
α angle
75.73
°
β angle
75.17
°
γ angle
75.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ga9Au2
Sm
3.00 · 21.4%
Ga
9.00 · 64.3%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-55.8506
eV
Raw total energy
-55.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
5.2453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

SmGa3Au SmGa3

Computed at

2022-02-04 15:49:09.444081

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: agm003359244).

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 agm003359244
data_agm003359244
_cell_length_a     4.29777
_cell_length_b     8.39338
_cell_length_c     8.39338
_cell_angle_alpha  75.73101
_cell_angle_beta   75.16588
_cell_angle_gamma  75.16588
_cell_volume       277.57299
_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 0.67893 0.32107 0.32107 1.00000
  Sm3 Sm 0.32107 0.67893 0.67893 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.66747 0.95595 0.70912 1.00000
  Ga3 Ga 0.33253 0.04405 0.29088 1.00000
  Ga4 Ga 0.66747 0.70912 0.95595 1.00000
  Ga5 Ga 0.33253 0.29088 0.04405 1.00000
  Ga6 Ga 0.86197 0.86595 0.41012 1.00000
  Ga7 Ga 0.13803 0.13405 0.58988 1.00000
  Ga8 Ga 0.86197 0.41012 0.86595 1.00000
  Ga9 Ga 0.13803 0.58988 0.13405 1.00000
  Au1 Au 0.50000 0.27965 0.72035 1.00000
  Au2 Au 0.50000 0.72035 0.27965 1.00000
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