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HEAS Data Platform · Materials Science Database

Sm3YNi3

Alexandria ALEX

Alex-ID: agm044911206 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3YNi3
Alex-ID
agm044911206
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
329.51
ų
Cell a
10.8948
Å
Cell b
10.8948
Å
Cell c
4.3373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3YNi3
Sm
6.00 · 42.9%
Y
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.3045
eV/atom
Corrected total energy
-80.2340
eV
Raw total energy
-80.2340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
11.6292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_190_spg11

Decomposition

SmYNi2 Sm3Ni SmNi

Computed at

2025-02-05 17:15:03

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: agm044911206).

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 agm044911206
data_agm044911206
_cell_length_a     10.89480
_cell_length_b     10.89480
_cell_length_c     4.33732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.20534
_cell_volume       329.50766
_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 0.18190 0.81810 0.75000 1.00000
  Sm2 Sm 0.81810 0.18190 0.25000 1.00000
  Sm3 Sm 0.18780 0.32519 0.75000 1.00000
  Sm4 Sm 0.81220 0.67481 0.25000 1.00000
  Sm5 Sm 0.67481 0.81220 0.75000 1.00000
  Sm6 Sm 0.32519 0.18780 0.25000 1.00000
  Y1 Y 0.68142 0.31858 0.75000 1.00000
  Y2 Y 0.31858 0.68142 0.25000 1.00000
  Ni1 Ni 0.53744 0.96040 0.75000 1.00000
  Ni2 Ni 0.46256 0.03960 0.25000 1.00000
  Ni3 Ni 0.03960 0.46256 0.75000 1.00000
  Ni4 Ni 0.96040 0.53744 0.25000 1.00000
  Ni5 Ni 0.53943 0.46057 0.75000 1.00000
  Ni6 Ni 0.46057 0.53943 0.25000 1.00000
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