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HEAS Data Platform · Materials Science Database

SmY2Ni9

Alexandria ALEX

Alex-ID: agm044802537 · Space group: R3m (#160)

Basic Information

Formula
SmY2Ni9
Alex-ID
agm044802537
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
175.65
ų
Cell a
8.6786
Å
Cell b
8.6786
Å
Cell c
8.6786
Å
α angle
33.32
°
β angle
33.32
°
γ angle
33.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY2Ni9
Sm
1.00 · 8.3%
Y
2.00 · 16.7%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.3810
eV/atom
Corrected total energy
-74.2764
eV
Raw total energy
-74.2764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6249
Total magnetisation
0.6194
μB

Additional Information

Prototype ID

AB2C9_358_spg160

Decomposition

SmNi3 YNi3

Computed at

2024-11-10 12:00:03.348088

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: agm044802537).

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 agm044802537
data_agm044802537
_cell_length_a     8.67864
_cell_length_b     8.67864
_cell_length_c     8.67864
_cell_angle_alpha  33.32323
_cell_angle_beta   33.32323
_cell_angle_gamma  33.32323
_cell_volume       175.65008
_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 0.13876 0.13876 0.13876 1.00000
  Y1 Y 0.86152 0.86152 0.86152 1.00000
  Y2 Y 0.99966 0.99966 0.99966 1.00000
  Ni1 Ni 0.58140 0.58140 0.08078 1.00000
  Ni2 Ni 0.08078 0.58140 0.58140 1.00000
  Ni3 Ni 0.58140 0.08078 0.58140 1.00000
  Ni4 Ni 0.41870 0.41870 0.91886 1.00000
  Ni5 Ni 0.91886 0.41870 0.41870 1.00000
  Ni6 Ni 0.41870 0.91886 0.41870 1.00000
  Ni7 Ni 0.33303 0.33303 0.33303 1.00000
  Ni8 Ni 0.66694 0.66694 0.66694 1.00000
  Ni9 Ni 0.50026 0.50026 0.50026 1.00000
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