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Sr3Zn

Alexandria ALEX

Alex-ID: agm005493416 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Sr3Zn
Alex-ID
agm005493416
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
324.84
ų
Cell a
7.7849
Å
Cell b
7.7849
Å
Cell c
6.1892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Zn
Sr
6.00 · 75.0%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.0801
eV/atom
Corrected total energy
-12.0530
eV
Raw total energy
-12.0530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
11.3605
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Sr2Zn Sr

Computed at

2023-03-19 05:09:54.131459

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: agm005493416).

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 agm005493416
data_agm005493416
_cell_length_a     7.78485
_cell_length_b     7.78485
_cell_length_c     6.18919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.83692
_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 0.82696 0.65392 0.25000 1.00000
  Sr2 Sr 0.34608 0.17304 0.25000 1.00000
  Sr3 Sr 0.82696 0.17304 0.25000 1.00000
  Sr4 Sr 0.17304 0.34608 0.75000 1.00000
  Sr5 Sr 0.65392 0.82696 0.75000 1.00000
  Sr6 Sr 0.17304 0.82696 0.75000 1.00000
  Zn1 Zn 0.33333 0.66667 0.25000 1.00000
  Zn2 Zn 0.66667 0.33333 0.75000 1.00000
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