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Sr2Zn3Si

Alexandria ALEX

Alex-ID: agm012153554 · Space group: Cm (#8)

Basic Information

Formula
Sr2Zn3Si
Alex-ID
agm012153554
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
140.21
ų
Cell a
5.9603
Å
Cell b
5.9603
Å
Cell c
7.6796
Å
α angle
50.55
°
β angle
129.45
°
γ angle
134.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Si
Sr
2.00 · 33.3%
Zn
3.00 · 50.0%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2883
eV/atom
Corrected total energy
-14.3663
eV
Raw total energy
-14.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0907
eV
DOS at Fermi level
2.8027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

SrZnSi SrZn2

Computed at

2025-04-14 08:13:02

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: agm012153554).

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 agm012153554
data_agm012153554
_cell_length_a     5.96030
_cell_length_b     5.96030
_cell_length_c     7.67959
_cell_angle_alpha  50.55398
_cell_angle_beta   129.44602
_cell_angle_gamma  134.92060
_cell_volume       140.21128
_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 0.43761 0.56239 0.23999 1.00000
  Sr2 Sr 0.52222 0.47778 0.83612 1.00000
  Zn1 Zn 0.13464 0.86536 0.64629 1.00000
  Zn2 Zn 0.15385 0.84615 0.26639 1.00000
  Zn3 Zn 0.80525 0.19475 0.79549 1.00000
  Si1 Si 0.81967 0.18033 0.43274 1.00000
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