Navigation

HEAS Data Platform · Materials Science Database

Pa3(AlZn2)2

Alexandria ALEX

Alex-ID: agm005673223 · Space group: P-6m2 (#187)

Basic Information

Formula
Pa3(AlZn2)2
Alex-ID
agm005673223
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
354.60
ų
Cell a
4.6478
Å
Cell b
4.6478
Å
Cell c
18.9547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(AlZn2)2
Pa
6.00 · 33.3%
Al
4.00 · 22.2%
Zn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-84.5888
eV
Raw total energy
-84.5888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
28.1202
Total magnetisation
4.1943
μB

Additional Information

Prototype ID

A2B3C4_52_spg156

Decomposition

Pa2Al3Zn PaZn2

Computed at

2023-06-26 17:39:27.587329

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: agm005673223).

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 agm005673223
data_agm005673223
_cell_length_a     4.64777
_cell_length_b     4.64777
_cell_length_c     18.95475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       354.59961
_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
  Pa1 Pa 0.33333 0.66667 0.25516 1.00000
  Pa2 Pa 0.33333 0.66667 0.58929 1.00000
  Pa3 Pa 0.33333 0.66667 0.92094 1.00000
  Pa4 Pa 0.33333 0.66667 0.07819 1.00000
  Pa5 Pa 0.33333 0.66667 0.41238 1.00000
  Pa6 Pa 0.33333 0.66667 0.74405 1.00000
  Al1 Al 0.00000 0.00000 0.16670 1.00000
  Al2 Al 1.00000 1.00000 0.50069 1.00000
  Al3 Al 0.00000 0.00000 0.83264 1.00000
  Al4 Al 0.66667 0.33333 0.16669 1.00000
  Zn1 Zn 0.66667 0.33333 0.50168 1.00000
  Zn2 Zn 0.66667 0.33333 0.83161 1.00000
  Zn3 Zn 0.66667 0.33333 0.00193 1.00000
  Zn4 Zn 0.66667 0.33333 0.33142 1.00000
  Zn5 Zn 0.66667 0.33333 0.66665 1.00000
  Zn6 Zn 1.00000 1.00000 0.33508 1.00000
  Zn7 Zn 1.00000 1.00000 0.66666 1.00000
  Zn8 Zn 0.00000 0.00000 0.99824 1.00000
Get direct link