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Al2Zn13

Alexandria ALEX

Alex-ID: agm010130286 · Space group: P-1 (#2)

Basic Information

Formula
Al2Zn13
Alex-ID
agm010130286
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.32
ų
Cell a
5.4221
Å
Cell b
6.2335
Å
Cell c
7.5394
Å
α angle
81.93
°
β angle
79.77
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn13
Al
2.00 · 13.3%
Zn
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-23.3782
eV
Raw total energy
-23.3782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
3.3536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_229_spg2

Decomposition

Al3Zn4 Zn

Computed at

2024-03-10 00:49:01.813848

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: agm010130286).

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 agm010130286
data_agm010130286
_cell_length_a     5.42209
_cell_length_b     6.23350
_cell_length_c     7.53937
_cell_angle_alpha  81.93360
_cell_angle_beta   79.77085
_cell_angle_gamma  74.34980
_cell_volume       240.32187
_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
  Al1 Al 0.93690 0.87221 0.36372 1.00000
  Al2 Al 0.06310 0.12779 0.63628 1.00000
  Zn1 Zn 0.68642 0.37821 0.88552 1.00000
  Zn2 Zn 0.31358 0.62179 0.11448 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.25065 0.50135 0.50455 1.00000
  Zn5 Zn 0.74935 0.49865 0.49545 1.00000
  Zn6 Zn 0.12023 0.25249 0.25375 1.00000
  Zn7 Zn 0.87977 0.74751 0.74625 1.00000
  Zn8 Zn 0.38646 0.74979 0.74061 1.00000
  Zn9 Zn 0.61354 0.25021 0.25939 1.00000
  Zn10 Zn 0.43741 0.87250 0.35024 1.00000
  Zn11 Zn 0.56259 0.12750 0.64976 1.00000
  Zn12 Zn 0.80400 0.63157 0.11361 1.00000
  Zn13 Zn 0.19600 0.36843 0.88639 1.00000
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