Navigation

HEAS Data Platform · Materials Science Database

Sm2Zn(Cu4Ni)3

Alexandria ALEX

Alex-ID: agm004499894 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Zn(Cu4Ni)3
Alex-ID
agm004499894
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.40
ų
Cell a
6.3961
Å
Cell b
6.3961
Å
Cell c
6.3961
Å
α angle
83.10
°
β angle
83.10
°
γ angle
83.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn(Cu4Ni)3
Sm
2.00 · 11.1%
Zn
1.00 · 5.6%
Cu
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
0.0741
eV/atom
Corrected total energy
-76.6631
eV
Raw total energy
-76.6631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0766
eV
DOS at Fermi level
8.1645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_103_spg166

Decomposition

SmZn2Cu3 SmCu3Ni2 Cu

Computed at

2022-06-20 14:46:16.532602

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: agm004499894).

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 agm004499894
data_agm004499894
_cell_length_a     6.39610
_cell_length_b     6.39610
_cell_length_c     6.39610
_cell_angle_alpha  83.09832
_cell_angle_beta   83.09832
_cell_angle_gamma  83.09832
_cell_volume       256.39868
_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 0.74645 0.74645 0.74645 1.00000
  Sm2 Sm 0.25355 0.25355 0.25355 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.42494 0.42494 0.84738 1.00000
  Cu2 Cu 0.80085 0.80085 0.27567 1.00000
  Cu3 Cu 0.27567 0.80085 0.80085 1.00000
  Cu4 Cu 0.84738 0.42494 0.42494 1.00000
  Cu5 Cu 0.80085 0.27567 0.80085 1.00000
  Cu6 Cu 0.42494 0.84738 0.42494 1.00000
  Cu7 Cu 0.57506 0.57506 0.15262 1.00000
  Cu8 Cu 0.19915 0.19915 0.72433 1.00000
  Cu9 Cu 0.72433 0.19915 0.19915 1.00000
  Cu10 Cu 0.15262 0.57506 0.57506 1.00000
  Cu11 Cu 0.19915 0.72433 0.19915 1.00000
  Cu12 Cu 0.57506 0.15262 0.57506 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
Get direct link