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Sm3Mg2Cu7

Alexandria ALEX

Alex-ID: agm024549685 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Mg2Cu7
Alex-ID
agm024549685
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
215.64
ų
Cell a
9.0020
Å
Cell b
9.0020
Å
Cell c
9.0020
Å
α angle
35.12
°
β angle
35.12
°
γ angle
35.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg2Cu7
Sm
3.00 · 25.0%
Mg
2.00 · 16.7%
Cu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.0938
eV/atom
Corrected total energy
-47.6046
eV
Raw total energy
-47.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sm2MgCu2 SmCu2 SmMgCu4

Computed at

2025-05-17 00:05:27

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: agm024549685).

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 agm024549685
data_agm024549685
_cell_length_a     9.00203
_cell_length_b     9.00203
_cell_length_c     9.00203
_cell_angle_alpha  35.12256
_cell_angle_beta   35.12256
_cell_angle_gamma  35.12256
_cell_volume       215.64313
_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 0.14064 0.14064 0.14064 1.00000
  Sm3 Sm 0.85936 0.85936 0.85936 1.00000
  Mg1 Mg 0.33221 0.33221 0.33221 1.00000
  Mg2 Mg 0.66779 0.66779 0.66779 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08808 0.58427 0.58427 1.00000
  Cu3 Cu 0.58427 0.58427 0.08808 1.00000
  Cu4 Cu 0.58427 0.08808 0.58427 1.00000
  Cu5 Cu 0.91192 0.41573 0.41573 1.00000
  Cu6 Cu 0.41573 0.91192 0.41573 1.00000
  Cu7 Cu 0.41573 0.41573 0.91192 1.00000
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