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SrZnSi

Alexandria ALEX

Alex-ID: agm070408975 · Space group: Immm (#71)

Basic Information

Formula
SrZnSi
Alex-ID
agm070408975
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.40
ų
Cell a
6.2409
Å
Cell b
6.2409
Å
Cell c
6.2409
Å
α angle
139.98
°
β angle
106.21
°
γ angle
87.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrZnSi
Sr
2.00 · 33.3%
Zn
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.3968
eV/atom
Corrected total energy
-19.1623
eV
Raw total energy
-19.1623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
1.5400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_629_spg2

Decomposition

SrZnSi

Computed at

2025-04-15 02:56:05

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: agm070408975).

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 agm070408975
data_agm070408975
_cell_length_a     6.24091
_cell_length_b     6.24091
_cell_length_c     6.24091
_cell_angle_alpha  139.97525
_cell_angle_beta   106.20547
_cell_angle_gamma  87.42946
_cell_volume       144.39524
_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 0.25214 0.25214 0.00000 1.00000
  Sr2 Sr 0.74786 0.74786 0.00000 1.00000
  Zn1 Zn 0.32683 0.00000 0.32683 1.00000
  Zn2 Zn 0.67317 0.00000 0.67317 1.00000
  Si1 Si 0.16097 0.50000 0.66097 1.00000
  Si2 Si 0.83903 0.50000 0.33903 1.00000
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