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Sm3Ge4Au7

Alexandria ALEX

Alex-ID: agm005693703 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Ge4Au7
Alex-ID
agm005693703
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.69
ų
Cell a
4.4440
Å
Cell b
8.4649
Å
Cell c
8.5599
Å
α angle
69.92
°
β angle
74.95
°
γ angle
74.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ge4Au7
Sm
3.00 · 21.4%
Ge
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.5814
eV/atom
Corrected total energy
-63.7211
eV
Raw total energy
-63.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1324
eV
DOS at Fermi level
5.7654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Sm14Au51 SmGeAu Ge

Computed at

2023-06-29 16:35:20.699970

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: agm005693703).

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 agm005693703
data_agm005693703
_cell_length_a     4.44404
_cell_length_b     8.46488
_cell_length_c     8.55991
_cell_angle_alpha  69.92403
_cell_angle_beta   74.95462
_cell_angle_gamma  74.78163
_cell_volume       286.68940
_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 0.31013 0.18986 0.18988 1.00000
  Sm2 Sm 0.68987 0.81014 0.81012 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.66402 0.45441 0.21756 1.00000
  Ge2 Ge 0.33598 0.54559 0.78244 1.00000
  Ge3 Ge 0.87327 0.90804 0.34543 1.00000
  Ge4 Ge 0.12673 0.09196 0.65457 1.00000
  Au1 Au 0.32697 0.81678 0.52927 1.00000
  Au2 Au 0.49239 0.21065 0.80455 1.00000
  Au3 Au 0.84936 0.38767 0.91361 1.00000
  Au4 Au 0.67303 0.18322 0.47073 1.00000
  Au5 Au 0.15064 0.61233 0.08639 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50760 0.78935 0.19545 1.00000
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