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SmZnNi

Alexandria ALEX

Alex-ID: agm016576463 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmZnNi
Alex-ID
agm016576463
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.23
ų
Cell a
5.3480
Å
Cell b
5.3480
Å
Cell c
5.3711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnNi
Sm
2.00 · 33.3%
Zn
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.3820
eV/atom
Corrected total energy
-25.8630
eV
Raw total energy
-25.8630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1088
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_69_spg63

Decomposition

SmZnNi

Computed at

2025-04-16 03:12:26

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: agm016576463).

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 agm016576463
data_agm016576463
_cell_length_a     5.34801
_cell_length_b     5.34801
_cell_length_c     5.37114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.06590
_cell_volume       112.23065
_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 0.20281 0.79719 0.75000 1.00000
  Sm2 Sm 0.79719 0.20281 0.25000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.91757 0.08243 0.75000 1.00000
  Ni2 Ni 0.08243 0.91757 0.25000 1.00000
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