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Sr3Zn3Si2

Alexandria ALEX

Alex-ID: agm009707331 · Space group: Cmcm (#63)

Basic Information

Formula
Sr3Zn3Si2
Alex-ID
agm009707331
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
397.32
ų
Cell a
6.1780
Å
Cell b
6.1780
Å
Cell c
15.6392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zn3Si2
Sr
6.00 · 37.5%
Zn
6.00 · 37.5%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.3214
eV/atom
Corrected total energy
-44.6407
eV
Raw total energy
-44.6407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
7.0589
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

SrZnSi Sr2Si SrZn2

Computed at

2024-04-06 15:05:14

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: agm009707331).

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 agm009707331
data_agm009707331
_cell_length_a     6.17805
_cell_length_b     6.17805
_cell_length_c     15.63924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.27096
_cell_volume       397.31698
_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 0.57554 0.42446 0.89591 1.00000
  Sr2 Sr 0.42446 0.57554 0.39591 1.00000
  Sr3 Sr 0.57554 0.42446 0.60409 1.00000
  Sr4 Sr 0.42446 0.57554 0.10409 1.00000
  Sr5 Sr 0.86469 0.13531 0.75000 1.00000
  Sr6 Sr 0.13531 0.86469 0.25000 1.00000
  Zn1 Zn 0.84834 0.15166 0.96433 1.00000
  Zn2 Zn 0.15166 0.84834 0.46433 1.00000
  Zn3 Zn 0.84834 0.15166 0.53567 1.00000
  Zn4 Zn 0.15166 0.84834 0.03567 1.00000
  Zn5 Zn 0.16151 0.83849 0.75000 1.00000
  Zn6 Zn 0.83849 0.16151 0.25000 1.00000
  Si1 Si 0.71468 0.28532 0.39450 1.00000
  Si2 Si 0.28532 0.71468 0.89450 1.00000
  Si3 Si 0.71468 0.28532 0.10550 1.00000
  Si4 Si 0.28532 0.71468 0.60550 1.00000
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