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Pa3Zn9Cu2

Alexandria ALEX

Alex-ID: agm005603086 · Space group: Immm (#71)

Basic Information

Formula
Pa3Zn9Cu2
Alex-ID
agm005603086
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.76
ų
Cell a
4.4191
Å
Cell b
7.9882
Å
Cell c
7.9882
Å
α angle
66.33
°
β angle
73.94
°
γ angle
73.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Zn9Cu2
Pa
3.00 · 21.4%
Zn
9.00 · 64.3%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.0804
eV/atom
Corrected total energy
-49.4456
eV
Raw total energy
-49.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4126
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

PaZn3Cu2 PaZn2 Pa2Zn17

Computed at

2023-06-14 00:59:39.028838

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: agm005603086).

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 agm005603086
data_agm005603086
_cell_length_a     4.41914
_cell_length_b     7.98815
_cell_length_c     7.98815
_cell_angle_alpha  66.33368
_cell_angle_beta   73.94227
_cell_angle_gamma  73.94227
_cell_volume       243.76415
_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 0.71014 0.28986 0.28986 1.00000
  Pa3 Pa 0.28986 0.71014 0.71014 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.64943 0.99296 0.70818 1.00000
  Zn3 Zn 0.35057 0.00704 0.29182 1.00000
  Zn4 Zn 0.64943 0.70818 0.99296 1.00000
  Zn5 Zn 0.35057 0.29182 0.00704 1.00000
  Zn6 Zn 0.85865 0.85580 0.42689 1.00000
  Zn7 Zn 0.14135 0.14420 0.57311 1.00000
  Zn8 Zn 0.85865 0.42689 0.85580 1.00000
  Zn9 Zn 0.14135 0.57311 0.14420 1.00000
  Cu1 Cu 0.50000 0.33576 0.66424 1.00000
  Cu2 Cu 0.50000 0.66424 0.33576 1.00000
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