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Sm2Cu3Ni2

Alexandria ALEX

Alex-ID: agm008662989 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm2Cu3Ni2
Alex-ID
agm008662989
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.90
ų
Cell a
5.1921
Å
Cell b
5.1921
Å
Cell c
6.7690
Å
α angle
67.31
°
β angle
67.31
°
γ angle
45.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cu3Ni2
Sm
2.00 · 28.6%
Cu
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.2324
eV/atom
Corrected total energy
-35.1212
eV
Raw total energy
-35.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1615_spg12

Decomposition

SmCu4Ni Sm3Cu2Ni7 SmCu2

Computed at

2024-04-22 19:09:46.315356

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: agm008662989).

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 agm008662989
data_agm008662989
_cell_length_a     5.19209
_cell_length_b     5.19209
_cell_length_c     6.76898
_cell_angle_alpha  67.30969
_cell_angle_beta   67.30969
_cell_angle_gamma  45.85261
_cell_volume       118.89835
_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 0.13609 0.13609 0.23840 1.00000
  Sm2 Sm 0.86391 0.86391 0.76160 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.35983 0.35983 0.43150 1.00000
  Cu3 Cu 0.64017 0.64017 0.56850 1.00000
  Ni1 Ni 0.13587 0.13587 0.80820 1.00000
  Ni2 Ni 0.86413 0.86413 0.19180 1.00000
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