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Sm3Ga2Cu7

Alexandria ALEX

Alex-ID: agm024843250 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Ga2Cu7
Alex-ID
agm024843250
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.91
ų
Cell a
8.9095
Å
Cell b
8.9095
Å
Cell c
8.9095
Å
α angle
34.73
°
β angle
34.73
°
γ angle
34.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ga2Cu7
Sm
3.00 · 25.0%
Ga
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-51.6496
eV
Raw total energy
-51.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

SmGaCu SmCu5

Computed at

2025-05-16 01:53:00

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: agm024843250).

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 agm024843250
data_agm024843250
_cell_length_a     8.90950
_cell_length_b     8.90950
_cell_length_c     8.90950
_cell_angle_alpha  34.73477
_cell_angle_beta   34.73477
_cell_angle_gamma  34.73477
_cell_volume       204.91281
_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 0.14207 0.14207 0.14207 1.00000
  Sm3 Sm 0.85793 0.85793 0.85793 1.00000
  Ga1 Ga 0.33234 0.33234 0.33234 1.00000
  Ga2 Ga 0.66766 0.66766 0.66766 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08264 0.58158 0.58158 1.00000
  Cu3 Cu 0.58158 0.58158 0.08264 1.00000
  Cu4 Cu 0.58158 0.08264 0.58158 1.00000
  Cu5 Cu 0.91736 0.41842 0.41842 1.00000
  Cu6 Cu 0.41842 0.91736 0.41842 1.00000
  Cu7 Cu 0.41842 0.41842 0.91736 1.00000
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