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SmGa8GeAu4

Alexandria ALEX

Alex-ID: agm018565952 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SmGa8GeAu4
Alex-ID
agm018565952
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
558.96
ų
Cell a
15.2637
Å
Cell b
15.2637
Å
Cell c
15.2637
Å
α angle
156.63
°
β angle
156.63
°
γ angle
33.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa8GeAu4
Sm
2.00 · 7.1%
Ga
16.00 · 57.1%
Ge
2.00 · 7.1%
Au
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.3311
eV/atom
Corrected total energy
-102.6396
eV
Raw total energy
-102.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_20_spg139

Decomposition

SmGa7Au3 Sm2Ga5Au3 Ga2Au Ge

Computed at

2024-12-24 06:00:16

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: agm018565952).

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 agm018565952
data_agm018565952
_cell_length_a     15.26367
_cell_length_b     15.26367
_cell_length_c     15.26367
_cell_angle_alpha  156.63139
_cell_angle_beta   156.63139
_cell_angle_gamma  33.28572
_cell_volume       558.96304
_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 0.75000 0.25000 0.50000 1.00000
  Sm2 Sm 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.08908 0.08908 0.49207 1.00000
  Ga2 Ga 0.91092 0.91092 0.50793 1.00000
  Ga3 Ga 0.59701 0.59701 0.50793 1.00000
  Ga4 Ga 0.59701 0.08908 0.00000 1.00000
  Ga5 Ga 0.91092 0.40299 0.00000 1.00000
  Ga6 Ga 0.40299 0.40299 0.49207 1.00000
  Ga7 Ga 0.40299 0.91092 0.00000 1.00000
  Ga8 Ga 0.08908 0.59701 0.00000 1.00000
  Ga9 Ga 0.19735 0.19735 0.49982 1.00000
  Ga10 Ga 0.80265 0.80265 0.50018 1.00000
  Ga11 Ga 0.69752 0.69752 0.50018 1.00000
  Ga12 Ga 0.69752 0.19735 0.00000 1.00000
  Ga13 Ga 0.80265 0.30248 0.00000 1.00000
  Ga14 Ga 0.30248 0.30248 0.49982 1.00000
  Ga15 Ga 0.30248 0.80265 0.00000 1.00000
  Ga16 Ga 0.19735 0.69752 0.00000 1.00000
  Ge1 Ge 0.70596 0.70596 0.00000 1.00000
  Ge2 Ge 0.29404 0.29404 0.00000 1.00000
  Au1 Au 0.79102 0.79102 0.00000 1.00000
  Au2 Au 0.20898 0.20898 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.89473 0.39473 0.50000 1.00000
  Au5 Au 0.10527 0.60527 0.50000 1.00000
  Au6 Au 0.39473 0.89473 0.50000 1.00000
  Au7 Au 0.60527 0.10527 0.50000 1.00000
  Au8 Au 0.50000 0.50000 0.00000 1.00000
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