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Sm2Zn3Cu12Au

Alexandria ALEX

Alex-ID: agm004500366 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Zn3Cu12Au
Alex-ID
agm004500366
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.92
ų
Cell a
9.6066
Å
Cell b
9.6066
Å
Cell c
9.6066
Å
α angle
38.16
°
β angle
38.16
°
γ angle
38.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn3Cu12Au
Sm
2.00 · 11.1%
Zn
3.00 · 16.7%
Cu
12.00 · 66.7%
Au
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3272
eV/atom
Formation energy
0.1375
eV/atom
Corrected total energy
-64.0030
eV
Raw total energy
-64.0030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

SmZnAu SmZn2Cu3 Cu

Computed at

2022-06-19 07:33:38.339490

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: agm004500366).

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 agm004500366
data_agm004500366
_cell_length_a     9.60664
_cell_length_b     9.60664
_cell_length_c     9.60664
_cell_angle_alpha  38.16168
_cell_angle_beta   38.16168
_cell_angle_gamma  38.16168
_cell_volume       303.92063
_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 0.64207 0.64207 0.64207 1.00000
  Sm2 Sm 0.35793 0.35793 0.35793 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.41753 0.41753 0.79836 1.00000
  Cu2 Cu 0.88300 0.88300 0.43527 1.00000
  Cu3 Cu 0.43527 0.88300 0.88300 1.00000
  Cu4 Cu 0.79836 0.41753 0.41753 1.00000
  Cu5 Cu 0.88300 0.43527 0.88300 1.00000
  Cu6 Cu 0.41753 0.79836 0.41753 1.00000
  Cu7 Cu 0.58247 0.58247 0.20164 1.00000
  Cu8 Cu 0.11700 0.11700 0.56473 1.00000
  Cu9 Cu 0.56473 0.11700 0.11700 1.00000
  Cu10 Cu 0.20164 0.58247 0.58247 1.00000
  Cu11 Cu 0.11700 0.56473 0.11700 1.00000
  Cu12 Cu 0.58247 0.20164 0.58247 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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