Navigation

HEAS Data Platform · Materials Science Database

Sm2Cu12Ni3Ag

Alexandria ALEX

Alex-ID: agm004499752 · Space group: R-3m (#166)

Basic Information

Formula
Sm2Cu12Ni3Ag
Alex-ID
agm004499752
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.34
ų
Cell a
6.4363
Å
Cell b
6.4363
Å
Cell c
6.4363
Å
α angle
83.86
°
β angle
83.86
°
γ angle
83.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cu12Ni3Ag
Sm
2.00 · 11.1%
Cu
12.00 · 66.7%
Ni
3.00 · 16.7%
Ag
1.00 · 5.6%

Energy & Stability

Energy above hull
0.2644
eV/atom
Formation energy
0.1272
eV/atom
Corrected total energy
-77.2793
eV
Raw total energy
-77.2793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_103_spg166

Decomposition

SmCu3Ni2 SmCu4Ag Sm14Ag51 Cu

Computed at

2022-06-20 14:52:00.742240

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: agm004499752).

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 agm004499752
data_agm004499752
_cell_length_a     6.43630
_cell_length_b     6.43630
_cell_length_c     6.43630
_cell_angle_alpha  83.85878
_cell_angle_beta   83.85878
_cell_angle_gamma  83.85878
_cell_volume       262.34448
_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 0.74845 0.74845 0.74845 1.00000
  Sm2 Sm 0.25155 0.25155 0.25155 1.00000
  Cu1 Cu 0.42308 0.42308 0.85041 1.00000
  Cu2 Cu 0.79729 0.79729 0.29017 1.00000
  Cu3 Cu 0.29017 0.79729 0.79729 1.00000
  Cu4 Cu 0.85041 0.42308 0.42308 1.00000
  Cu5 Cu 0.79729 0.29017 0.79729 1.00000
  Cu6 Cu 0.42308 0.85041 0.42308 1.00000
  Cu7 Cu 0.57692 0.57692 0.14959 1.00000
  Cu8 Cu 0.20271 0.20271 0.70983 1.00000
  Cu9 Cu 0.70983 0.20271 0.20271 1.00000
  Cu10 Cu 0.14959 0.57692 0.57692 1.00000
  Cu11 Cu 0.20271 0.70983 0.20271 1.00000
  Cu12 Cu 0.57692 0.14959 0.57692 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Get direct link