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Pa3Al3Zn8

Alexandria ALEX

Alex-ID: agm005684114 · Space group: Immm (#71)

Basic Information

Formula
Pa3Al3Zn8
Alex-ID
agm005684114
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.62
ų
Cell a
4.2745
Å
Cell b
8.1720
Å
Cell c
8.1720
Å
α angle
70.29
°
β angle
74.84
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al3Zn8
Pa
3.00 · 21.4%
Al
3.00 · 21.4%
Zn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.1396
eV/atom
Corrected total energy
-51.9124
eV
Raw total energy
-51.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
13.1622
Total magnetisation
0.6659
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pa2Zn17 Pa2Al3Zn PaZn2

Computed at

2023-06-29 09:27:26.929570

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: agm005684114).

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 agm005684114
data_agm005684114
_cell_length_a     4.27447
_cell_length_b     8.17202
_cell_length_c     8.17202
_cell_angle_alpha  70.29344
_cell_angle_beta   74.83908
_cell_angle_gamma  74.83908
_cell_volume       254.62141
_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 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.80890 0.19110 0.19110 1.00000
  Pa3 Pa 0.19110 0.80890 0.80890 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.78760 0.21240 1.00000
  Al3 Al 0.00000 0.21240 0.78760 1.00000
  Zn1 Zn 0.64316 0.08241 0.63127 1.00000
  Zn2 Zn 0.35684 0.91759 0.36873 1.00000
  Zn3 Zn 0.64316 0.63127 0.08241 1.00000
  Zn4 Zn 0.35684 0.36873 0.91759 1.00000
  Zn5 Zn 0.83776 0.79287 0.53161 1.00000
  Zn6 Zn 0.16224 0.20713 0.46839 1.00000
  Zn7 Zn 0.83776 0.53161 0.79287 1.00000
  Zn8 Zn 0.16224 0.46839 0.20713 1.00000
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