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HEAS Data Platform · Materials Science Database

Sm12ZnNi6

Alexandria ALEX

Alex-ID: agm006129487 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Sm12ZnNi6
Alex-ID
agm006129487
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
480.84
ų
Cell a
8.5482
Å
Cell b
8.5482
Å
Cell c
8.5482
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12ZnNi6
Sm
12.00 · 63.2%
Zn
1.00 · 5.3%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-97.4958
eV
Raw total energy
-97.4958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Sm3Ni Sm7ZnNi2 SmNi

Computed at

2023-08-26 02:39:16.153848

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: agm006129487).

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 agm006129487
data_agm006129487
_cell_length_a     8.54819
_cell_length_b     8.54819
_cell_length_c     8.54819
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       480.84034
_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 0.30342 0.11760 0.81419 1.00000
  Sm2 Sm 0.30342 0.48923 0.18581 1.00000
  Sm3 Sm 0.69658 0.51077 0.81419 1.00000
  Sm4 Sm 0.69658 0.88240 0.18581 1.00000
  Sm5 Sm 0.11760 0.81419 0.30342 1.00000
  Sm6 Sm 0.48923 0.18581 0.30342 1.00000
  Sm7 Sm 0.51077 0.81419 0.69658 1.00000
  Sm8 Sm 0.88240 0.18581 0.69658 1.00000
  Sm9 Sm 0.81419 0.30342 0.11760 1.00000
  Sm10 Sm 0.18581 0.30342 0.48923 1.00000
  Sm11 Sm 0.81419 0.69658 0.51077 1.00000
  Sm12 Sm 0.18581 0.69658 0.88240 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.37709 0.50000 0.87709 1.00000
  Ni2 Ni 0.62291 0.50000 0.12291 1.00000
  Ni3 Ni 0.50000 0.87709 0.37709 1.00000
  Ni4 Ni 0.50000 0.12291 0.62291 1.00000
  Ni5 Ni 0.87709 0.37709 0.50000 1.00000
  Ni6 Ni 0.12291 0.62291 0.50000 1.00000
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