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Sm5Ni2

Alexandria ALEX

Alex-ID: agm008984249 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Ni2
Alex-ID
agm008984249
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.36
ų
Cell a
6.3924
Å
Cell b
6.3924
Å
Cell c
9.0855
Å
α angle
65.92
°
β angle
114.08
°
γ angle
146.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ni2
Sm
5.00 · 71.4%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.1951
eV/atom
Corrected total energy
-36.5509
eV
Raw total energy
-36.5509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_8_spg2

Decomposition

Sm3Ni SmNi

Computed at

2025-05-07 16:28:50

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: agm008984249).

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 agm008984249
data_agm008984249
_cell_length_a     6.39243
_cell_length_b     6.39243
_cell_length_c     9.08553
_cell_angle_alpha  65.91554
_cell_angle_beta   114.08446
_cell_angle_gamma  146.29270
_cell_volume       186.36407
_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 0.16640 0.83360 0.80893 1.00000
  Sm2 Sm 0.83360 0.16640 0.19107 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.38448 0.61552 0.56921 1.00000
  Sm5 Sm 0.61552 0.38448 0.43079 1.00000
  Ni1 Ni 0.16770 0.83230 0.23371 1.00000
  Ni2 Ni 0.83230 0.16770 0.76629 1.00000
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