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Pa(Zn2Cu)2

Alexandria ALEX

Alex-ID: agm006028016 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Pa(Zn2Cu)2
Alex-ID
agm006028016
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
225.58
ų
Cell a
4.0575
Å
Cell b
7.4562
Å
Cell c
7.4562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(Zn2Cu)2
Zn
8.00 · 57.1%
Pa
2.00 · 14.3%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-46.3300
eV
Raw total energy
-46.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
12.5237
Total magnetisation
1.0578
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

PaZn9Cu2 PaZn3Cu2

Computed at

2023-09-15 08:39:02

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: agm006028016).

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 agm006028016
data_agm006028016
_cell_length_a     4.05753
_cell_length_b     7.45619
_cell_length_c     7.45619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.57701
_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
  Zn1 Zn 0.00000 0.09002 0.34074 1.00000
  Zn2 Zn 0.00000 0.90998 0.65926 1.00000
  Zn3 Zn 0.50000 0.15926 0.59002 1.00000
  Zn4 Zn 0.50000 0.84074 0.40998 1.00000
  Zn5 Zn 0.50000 0.40998 0.84074 1.00000
  Zn6 Zn 0.50000 0.59002 0.15926 1.00000
  Zn7 Zn 0.00000 0.34074 0.09002 1.00000
  Zn8 Zn 0.00000 0.65926 0.90998 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.21004 0.78996 1.00000
  Cu2 Cu 0.00000 0.78996 0.21004 1.00000
  Cu3 Cu 0.50000 0.71004 0.71004 1.00000
  Cu4 Cu 0.50000 0.28996 0.28996 1.00000
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