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Sr5Al11Zn6

Alexandria ALEX

Alex-ID: agm008605033 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr5Al11Zn6
Alex-ID
agm008605033
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
481.87
ų
Cell a
10.5794
Å
Cell b
10.5794
Å
Cell c
4.3292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Al11Zn6
Sr
5.00 · 22.7%
Al
11.00 · 50.0%
Zn
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.1737
eV/atom
Corrected total energy
-61.1402
eV
Raw total energy
-61.1402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

SrAl3Zn Sr5Al9 Sr(AlZn)2

Computed at

2024-05-09 08:26:30.438291

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: agm008605033).

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 agm008605033
data_agm008605033
_cell_length_a     10.57940
_cell_length_b     10.57940
_cell_length_c     4.32919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.01276
_cell_volume       481.87299
_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 0.52104 0.18449 0.00000 1.00000
  Sr2 Sr 0.81551 0.47896 0.00000 1.00000
  Sr3 Sr 0.18449 0.52104 0.00000 1.00000
  Sr4 Sr 0.47896 0.81551 0.00000 1.00000
  Sr5 Sr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.80352 0.80352 0.00000 1.00000
  Al2 Al 0.19648 0.19648 0.00000 1.00000
  Al3 Al 0.21657 0.78343 0.50000 1.00000
  Al4 Al 0.33178 0.04083 0.50000 1.00000
  Al5 Al 0.67035 0.67035 0.50000 1.00000
  Al6 Al 0.32965 0.32965 0.50000 1.00000
  Al7 Al 0.66822 0.95917 0.50000 1.00000
  Al8 Al 0.78343 0.21657 0.50000 1.00000
  Al9 Al 0.04083 0.33178 0.50000 1.00000
  Al10 Al 0.50000 0.50000 0.00000 1.00000
  Al11 Al 0.95917 0.66822 0.50000 1.00000
  Zn1 Zn 0.39973 0.60027 0.50000 1.00000
  Zn2 Zn 0.04629 0.77570 0.00000 1.00000
  Zn3 Zn 0.95371 0.22430 0.00000 1.00000
  Zn4 Zn 0.60027 0.39973 0.50000 1.00000
  Zn5 Zn 0.22430 0.95371 0.00000 1.00000
  Zn6 Zn 0.77570 0.04629 0.00000 1.00000
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