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Sr3(ZnNi)2

Alexandria ALEX

Alex-ID: agm024363875 · Space group: R-3m (#166)

Basic Information

Formula
Sr3(ZnNi)2
Alex-ID
agm024363875
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.29
ų
Cell a
12.3613
Å
Cell b
12.3613
Å
Cell c
12.3613
Å
α angle
20.05
°
β angle
20.05
°
γ angle
20.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(ZnNi)2
Sr
3.00 · 42.9%
Zn
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.1720
eV/atom
Corrected total energy
-20.3970
eV
Raw total energy
-20.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
4.8247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_740_spg2

Decomposition

Sr2ZnNi SrZn3Ni2 SrZnNi2

Computed at

2025-04-18 19:44:55

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: agm024363875).

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 agm024363875
data_agm024363875
_cell_length_a     12.36131
_cell_length_b     12.36131
_cell_length_c     12.36131
_cell_angle_alpha  20.05331
_cell_angle_beta   20.05331
_cell_angle_gamma  20.05331
_cell_volume       194.29177
_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
  Sr1 Sr 0.88555 0.88555 0.88555 1.00000
  Sr2 Sr 0.11445 0.11445 0.11445 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27452 0.27452 0.27452 1.00000
  Zn2 Zn 0.72548 0.72548 0.72548 1.00000
  Ni1 Ni 0.39407 0.39407 0.39407 1.00000
  Ni2 Ni 0.60593 0.60593 0.60593 1.00000
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