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Sr4Zn7Si9

Alexandria ALEX

Alex-ID: agm008596453 · Space group: C2 (#5)

Basic Information

Formula
Sr4Zn7Si9
Alex-ID
agm008596453
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
391.29
ų
Cell a
8.6368
Å
Cell b
8.6368
Å
Cell c
6.1136
Å
α angle
69.34
°
β angle
69.34
°
γ angle
92.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Zn7Si9
Sr
4.00 · 20.0%
Zn
7.00 · 35.0%
Si
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.2295
eV/atom
Corrected total energy
-69.1029
eV
Raw total energy
-69.1029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2243
eV
DOS at Fermi level
4.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C9_4_spg5

Decomposition

Sr(ZnSi)2 Sr2ZnSi3 Si

Computed at

2024-07-13 16:19:02.319325

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: agm008596453).

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 agm008596453
data_agm008596453
_cell_length_a     8.63684
_cell_length_b     8.63684
_cell_length_c     6.11360
_cell_angle_alpha  69.33792
_cell_angle_beta   69.33792
_cell_angle_gamma  92.84040
_cell_volume       391.29316
_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 0.11989 0.36428 0.50506 1.00000
  Sr2 Sr 0.87141 0.62448 0.00836 1.00000
  Sr3 Sr 0.63572 0.88011 0.49494 1.00000
  Sr4 Sr 0.37552 0.12859 0.99164 1.00000
  Zn1 Zn 0.99906 0.73699 0.39421 1.00000
  Zn2 Zn 0.99365 0.24530 0.12194 1.00000
  Zn3 Zn 0.26301 0.00094 0.60579 1.00000
  Zn4 Zn 0.75470 0.00635 0.87806 1.00000
  Zn5 Zn 0.49393 0.50607 0.50000 1.00000
  Zn6 Zn 0.48896 0.51104 0.00000 1.00000
  Zn7 Zn 0.25507 0.74493 0.00000 1.00000
  Si1 Si 0.74713 0.50439 0.62958 1.00000
  Si2 Si 0.23618 0.49042 0.88321 1.00000
  Si3 Si 0.49561 0.25287 0.37042 1.00000
  Si4 Si 0.50958 0.76382 0.11679 1.00000
  Si5 Si 0.01608 0.98392 0.00000 1.00000
  Si6 Si 0.00426 0.99574 0.50000 1.00000
  Si7 Si 0.73920 0.26080 0.00000 1.00000
  Si8 Si 0.74098 0.25902 0.50000 1.00000
  Si9 Si 0.26004 0.73996 0.50000 1.00000
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