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Pa2Zn3Au2

Alexandria ALEX

Alex-ID: agm011732003 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Zn3Au2
Alex-ID
agm011732003
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.68
ų
Cell a
5.5040
Å
Cell b
5.5040
Å
Cell c
6.6267
Å
α angle
71.02
°
β angle
108.98
°
γ angle
131.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn3Au2
Pa
2.00 · 28.6%
Zn
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-31.0458
eV
Raw total energy
-31.0458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
9.0894
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PaZnAu Pa3(ZnAu2)2 Pa2Zn17

Computed at

2025-06-30 04:36:00

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: agm011732003).

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 agm011732003
data_agm011732003
_cell_length_a     5.50402
_cell_length_b     5.50402
_cell_length_c     6.62670
_cell_angle_alpha  71.01502
_cell_angle_beta   108.98498
_cell_angle_gamma  131.86851
_cell_volume       139.68429
_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 0.14537 0.85463 0.76746 1.00000
  Pa2 Pa 0.85463 0.14537 0.23254 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.40477 0.59523 0.58236 1.00000
  Zn3 Zn 0.59523 0.40477 0.41764 1.00000
  Au1 Au 0.15746 0.84254 0.23396 1.00000
  Au2 Au 0.84254 0.15746 0.76604 1.00000
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