Navigation

HEAS Data Platform · Materials Science Database

Sm8CuNi2

Alexandria ALEX

Alex-ID: agm006016967 · Space group: Cm (#8)

Basic Information

Formula
Sm8CuNi2
Alex-ID
agm006016967
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.23
ų
Cell a
6.0453
Å
Cell b
7.6595
Å
Cell c
7.6595
Å
α angle
114.36
°
β angle
99.36
°
γ angle
99.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8CuNi2
Sm
8.00 · 72.7%
Cu
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.0179
eV/atom
Corrected total energy
-53.7130
eV
Raw total energy
-53.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Sm3Ni SmCu Sm

Computed at

2023-09-27 17:47:47

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: agm006016967).

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 agm006016967
data_agm006016967
_cell_length_a     6.04529
_cell_length_b     7.65951
_cell_length_c     7.65951
_cell_angle_alpha  114.35575
_cell_angle_beta   99.35531
_cell_angle_gamma  99.35531
_cell_volume       308.22888
_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 0.58280 0.34819 0.08562 1.00000
  Sm2 Sm 0.58280 0.08562 0.34819 1.00000
  Sm3 Sm 0.17518 0.37164 0.37164 1.00000
  Sm4 Sm 0.98539 0.21718 0.77891 1.00000
  Sm5 Sm 0.98539 0.77891 0.21718 1.00000
  Sm6 Sm 0.80050 0.63736 0.63736 1.00000
  Sm7 Sm 0.37357 0.92052 0.65746 1.00000
  Sm8 Sm 0.37357 0.65746 0.92052 1.00000
  Cu1 Cu 0.16520 0.00681 0.00681 1.00000
  Ni1 Ni 0.48763 0.69844 0.31180 1.00000
  Ni2 Ni 0.48763 0.31180 0.69844 1.00000
Get direct link