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Pa3Zn9Au2

Alexandria ALEX

Alex-ID: agm005604768 · Space group: Immm (#71)

Basic Information

Formula
Pa3Zn9Au2
Alex-ID
agm005604768
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
255.80
ų
Cell a
4.4085
Å
Cell b
8.1918
Å
Cell c
8.1918
Å
α angle
65.91
°
β angle
74.39
°
γ angle
74.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Zn9Au2
Pa
3.00 · 21.4%
Zn
9.00 · 64.3%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-48.9333
eV
Raw total energy
-48.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
13.4818
Total magnetisation
0.2673
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

PaZnAu Pa2Zn3Au Pa2Zn17

Computed at

2023-06-15 06:14:05.824001

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: agm005604768).

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 agm005604768
data_agm005604768
_cell_length_a     4.40853
_cell_length_b     8.19182
_cell_length_c     8.19182
_cell_angle_alpha  65.90722
_cell_angle_beta   74.39041
_cell_angle_gamma  74.39041
_cell_volume       255.80423
_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 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.70710 0.29290 0.29290 1.00000
  Pa3 Pa 0.29290 0.70710 0.70710 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.65927 0.97751 0.70394 1.00000
  Zn3 Zn 0.34073 0.02249 0.29606 1.00000
  Zn4 Zn 0.65927 0.70394 0.97751 1.00000
  Zn5 Zn 0.34073 0.29606 0.02249 1.00000
  Zn6 Zn 0.85646 0.86382 0.42327 1.00000
  Zn7 Zn 0.14354 0.13618 0.57673 1.00000
  Zn8 Zn 0.85646 0.42327 0.86382 1.00000
  Zn9 Zn 0.14354 0.57673 0.13618 1.00000
  Au1 Au 0.50000 0.31730 0.68270 1.00000
  Au2 Au 0.50000 0.68270 0.31730 1.00000
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