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Sm2Zn3Ni12Ir

Alexandria ALEX

Alex-ID: agm004501774 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Zn3Ni12Ir
Alex-ID
agm004501774
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
270.50
ų
Cell a
9.6560
Å
Cell b
9.6560
Å
Cell c
9.6560
Å
α angle
35.44
°
β angle
35.44
°
γ angle
35.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Zn3Ni12Ir
Sm
2.00 · 11.1%
Zn
3.00 · 16.7%
Ni
12.00 · 66.7%
Ir
1.00 · 5.6%

Energy & Stability

Energy above hull
0.3979
eV/atom
Formation energy
0.1032
eV/atom
Corrected total energy
-89.6922
eV
Raw total energy
-89.6922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

SmNi4Ir SmNi5 ZnNi

Computed at

2022-06-22 11:46:47.733379

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: agm004501774).

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 agm004501774
data_agm004501774
_cell_length_a     9.65599
_cell_length_b     9.65599
_cell_length_c     9.65599
_cell_angle_alpha  35.44105
_cell_angle_beta   35.44105
_cell_angle_gamma  35.44105
_cell_volume       270.49958
_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 0.64730 0.64730 0.64730 1.00000
  Sm2 Sm 0.35270 0.35270 0.35270 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.41821 0.41821 0.81280 1.00000
  Ni2 Ni 0.92322 0.92322 0.36376 1.00000
  Ni3 Ni 0.36376 0.92322 0.92322 1.00000
  Ni4 Ni 0.81280 0.41821 0.41821 1.00000
  Ni5 Ni 0.92322 0.36376 0.92322 1.00000
  Ni6 Ni 0.41821 0.81280 0.41821 1.00000
  Ni7 Ni 0.58179 0.58179 0.18720 1.00000
  Ni8 Ni 0.07678 0.07678 0.63624 1.00000
  Ni9 Ni 0.63624 0.07678 0.07678 1.00000
  Ni10 Ni 0.18720 0.58179 0.58179 1.00000
  Ni11 Ni 0.07678 0.63624 0.07678 1.00000
  Ni12 Ni 0.58179 0.18720 0.58179 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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