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Na2Al5Zn4

Alexandria ALEX

Alex-ID: agm005667100 · Space group: Fmmm (#69)

Basic Information

Formula
Na2Al5Zn4
Alex-ID
agm005667100
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
219.59
ų
Cell a
5.5127
Å
Cell b
5.5389
Å
Cell c
8.7372
Å
α angle
80.97
°
β angle
71.61
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al5Zn4
Na
2.00 · 18.2%
Al
5.00 · 45.5%
Zn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-25.7552
eV
Raw total energy
-25.7552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Al6Zn Na NaZn2

Computed at

2023-06-22 03:42:34.257331

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: agm005667100).

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 agm005667100
data_agm005667100
_cell_length_a     5.51270
_cell_length_b     5.53892
_cell_length_c     8.73721
_cell_angle_alpha  80.96780
_cell_angle_beta   71.61064
_cell_angle_gamma  60.15647
_cell_volume       219.58986
_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
  Na1 Na 0.87696 1.00000 0.24608 1.00000
  Na2 Na 0.12304 0.00000 0.75392 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Zn1 Zn 0.48106 0.29981 0.73807 1.00000
  Zn2 Zn 0.51894 0.70019 0.26193 1.00000
  Zn3 Zn 0.21913 0.29981 0.26193 1.00000
  Zn4 Zn 0.78087 0.70019 0.73807 1.00000
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