Navigation

HEAS Data Platform · Materials Science Database

Pa2(ZnCu)5

Alexandria ALEX

Alex-ID: agm005657364 · Space group: Pmmm (#47)

Basic Information

Formula
Pa2(ZnCu)5
Alex-ID
agm005657364
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
190.52
ų
Cell a
4.2090
Å
Cell b
5.1276
Å
Cell c
8.8277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2(ZnCu)5
Pa
2.00 · 16.7%
Zn
5.00 · 41.7%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-47.2142
eV
Raw total energy
-47.2142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.7020
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

PaZn3Cu2 Pa(ZnCu2)2 Pa

Computed at

2023-06-18 22:47:55.318986

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: agm005657364).

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 agm005657364
data_agm005657364
_cell_length_a     4.20896
_cell_length_b     5.12763
_cell_length_c     8.82772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.51999
_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 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.75063 0.24605 1.00000
  Zn3 Zn 0.50000 0.24937 0.75395 1.00000
  Zn4 Zn 0.50000 0.24937 0.24605 1.00000
  Zn5 Zn 0.50000 0.75063 0.75395 1.00000
  Cu1 Cu 0.00000 0.50000 0.33361 1.00000
  Cu2 Cu 0.00000 0.00000 0.83721 1.00000
  Cu3 Cu 0.00000 0.00000 0.16279 1.00000
  Cu4 Cu 0.00000 0.50000 0.66639 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
Get direct link