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Sr7Al2Zn3

Alexandria ALEX

Alex-ID: agm101106939 · Space group: P1 (#1)

Basic Information

Formula
Sr7Al2Zn3
Alex-ID
agm101106939
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
430.05
ų
Cell a
6.3126
Å
Cell b
6.8288
Å
Cell c
11.8733
Å
α angle
87.63
°
β angle
100.74
°
γ angle
121.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Al2Zn3
Sr
7.00 · 58.3%
Al
2.00 · 16.7%
Zn
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.0701
eV/atom
Corrected total energy
-23.9934
eV
Raw total energy
-23.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
9.7918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_655_spg1

Decomposition

Sr7Al10 Sr2Zn SrZn

Computed at

2025-05-15 10:15:41

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: agm101106939).

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 agm101106939
data_agm101106939
_cell_length_a     6.31258
_cell_length_b     6.82877
_cell_length_c     11.87328
_cell_angle_alpha  87.63445
_cell_angle_beta   100.73655
_cell_angle_gamma  121.01756
_cell_volume       430.04747
_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 0.92533 0.23863 0.45308 1.00000
  Sr2 Sr 0.43481 0.48630 0.21244 1.00000
  Sr3 Sr 0.71115 0.09279 0.07857 1.00000
  Sr4 Sr 0.19712 0.87474 0.36490 1.00000
  Sr5 Sr 0.53401 0.50343 0.84595 1.00000
  Sr6 Sr 0.80732 0.14879 0.75861 1.00000
  Sr7 Sr 0.10280 0.80109 0.67716 1.00000
  Al1 Al 0.96640 0.70305 0.10285 1.00000
  Al2 Al 0.15173 0.60885 0.94691 1.00000
  Zn1 Zn 0.14101 0.00591 0.94839 1.00000
  Zn2 Zn 0.50813 0.32832 0.55560 1.00000
  Zn3 Zn 0.52019 0.70809 0.55555 1.00000
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