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Sr3Zn5

Alexandria ALEX

Alex-ID: agm005488590 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Zn5
Alex-ID
agm005488590
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
220.28
ų
Cell a
6.4801
Å
Cell b
6.4801
Å
Cell c
5.6000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zn5
Sr
3.00 · 37.5%
Zn
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-0.0537
eV/atom
Corrected total energy
-11.8895
eV
Raw total energy
-11.8895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
6.8527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

SrZn SrZn2

Computed at

2023-03-19 05:12:31.079115

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: agm005488590).

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 agm005488590
data_agm005488590
_cell_length_a     6.48007
_cell_length_b     6.48007
_cell_length_c     5.60003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.48464
_cell_volume       220.28296
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.80108 0.19892 0.50000 1.00000
  Sr3 Sr 0.19892 0.80108 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.32014 0.32014 0.50000 1.00000
  Zn5 Zn 0.67986 0.67986 0.50000 1.00000
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