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Sr2Zn3Sb

Alexandria ALEX

Alex-ID: agm017603086 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Zn3Sb
Alex-ID
agm017603086
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
318.61
ų
Cell a
9.3391
Å
Cell b
9.1047
Å
Cell c
6.3001
Å
α angle
72.04
°
β angle
68.04
°
γ angle
39.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Sb
Sr
4.00 · 33.3%
Zn
6.00 · 50.0%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-28.1523
eV
Raw total energy
-28.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0891
eV
DOS at Fermi level
3.5742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2216_spg69

Decomposition

SrZn11 Sr16Sb11 SrZn5

Computed at

2025-04-14 15:02:18

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: agm017603086).

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 agm017603086
data_agm017603086
_cell_length_a     9.33907
_cell_length_b     9.10470
_cell_length_c     6.30009
_cell_angle_alpha  72.04320
_cell_angle_beta   68.03552
_cell_angle_gamma  39.92128
_cell_volume       318.61342
_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 0.25000 0.25000 0.25000 1.00000
  Sr2 Sr 0.24567 0.75433 0.75433 1.00000
  Sr3 Sr 0.75000 0.75000 0.75000 1.00000
  Sr4 Sr 0.75433 0.24567 0.24567 1.00000
  Zn1 Zn 0.83669 0.32124 0.67876 1.00000
  Zn2 Zn 0.67876 0.16331 0.83669 1.00000
  Zn3 Zn 0.16331 0.67876 0.32124 1.00000
  Zn4 Zn 0.32124 0.83669 0.16331 1.00000
  Zn5 Zn 0.15958 0.15958 0.84042 1.00000
  Zn6 Zn 0.84042 0.84042 0.15958 1.00000
  Sb1 Sb 0.66694 0.66694 0.33306 1.00000
  Sb2 Sb 0.33306 0.33306 0.66694 1.00000
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