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Sr5Zn5Ni2

Alexandria ALEX

Alex-ID: agm005666342 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Zn5Ni2
Alex-ID
agm005666342
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.43
ų
Cell a
4.2408
Å
Cell b
8.4767
Å
Cell c
9.6589
Å
α angle
83.69
°
β angle
77.32
°
γ angle
75.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Zn5Ni2
Sr
5.00 · 41.7%
Zn
5.00 · 41.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-28.3683
eV
Raw total energy
-28.3683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0694
eV
DOS at Fermi level
7.4332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

SrZn Sr2ZnNi SrZn3Ni2

Computed at

2023-06-19 04:34:08.012471

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: agm005666342).

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 agm005666342
data_agm005666342
_cell_length_a     4.24083
_cell_length_b     8.47674
_cell_length_c     9.65891
_cell_angle_alpha  83.68735
_cell_angle_beta   77.31860
_cell_angle_gamma  75.51389
_cell_volume       327.42608
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.69371 0.69086 0.92171 1.00000
  Sr3 Sr 0.38167 0.91775 0.31890 1.00000
  Sr4 Sr 0.61833 0.08225 0.68110 1.00000
  Sr5 Sr 0.30629 0.30914 0.07829 1.00000
  Zn1 Zn 0.70403 0.25167 0.34028 1.00000
  Zn2 Zn 0.92913 0.32348 0.81826 1.00000
  Zn3 Zn 0.07087 0.67652 0.18174 1.00000
  Zn4 Zn 0.29597 0.74833 0.65972 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.38837 0.46312 0.76014 1.00000
  Ni2 Ni 0.61163 0.53688 0.23986 1.00000
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