Navigation

HEAS Data Platform · Materials Science Database

PaZnCu5

Alexandria ALEX

Alex-ID: agm005772111 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PaZnCu5
Alex-ID
agm005772111
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
409.89
ų
Cell a
5.0258
Å
Cell b
8.0221
Å
Cell c
10.1667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZnCu5
Pa
4.00 · 14.3%
Zn
4.00 · 14.3%
Cu
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-127.8132
eV
Raw total energy
-127.8132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
17.3636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_91_spg62

Decomposition

PaZnCu5

Computed at

2023-07-14 02:39:44.370605

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: agm005772111).

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 agm005772111
data_agm005772111
_cell_length_a     5.02576
_cell_length_b     8.02212
_cell_length_c     10.16668
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       409.89281
_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 0.25000 0.24249 0.93986 1.00000
  Pa2 Pa 0.75000 0.25751 0.43986 1.00000
  Pa3 Pa 0.25000 0.74249 0.56014 1.00000
  Pa4 Pa 0.75000 0.75751 0.06014 1.00000
  Zn1 Zn 0.25000 0.85721 0.85865 1.00000
  Zn2 Zn 0.75000 0.64279 0.35865 1.00000
  Zn3 Zn 0.25000 0.35721 0.64135 1.00000
  Zn4 Zn 0.75000 0.14279 0.14135 1.00000
  Cu1 Cu 0.25000 0.59473 0.01628 1.00000
  Cu2 Cu 0.75000 0.90527 0.51628 1.00000
  Cu3 Cu 0.25000 0.09473 0.48372 1.00000
  Cu4 Cu 0.75000 0.40527 0.98372 1.00000
  Cu5 Cu 0.75000 0.31932 0.74447 1.00000
  Cu6 Cu 0.25000 0.18068 0.24447 1.00000
  Cu7 Cu 0.75000 0.81932 0.75553 1.00000
  Cu8 Cu 0.25000 0.68068 0.25553 1.00000
  Cu9 Cu 0.25000 0.93311 0.09550 1.00000
  Cu10 Cu 0.75000 0.56689 0.59550 1.00000
  Cu11 Cu 0.25000 0.43311 0.40450 1.00000
  Cu12 Cu 0.75000 0.06689 0.90450 1.00000
  Cu13 Cu 0.99357 0.43412 0.19162 1.00000
  Cu14 Cu 0.00643 0.06588 0.69162 1.00000
  Cu15 Cu 0.50643 0.93412 0.30838 1.00000
  Cu16 Cu 0.49357 0.56588 0.80838 1.00000
  Cu17 Cu 0.00643 0.56588 0.80838 1.00000
  Cu18 Cu 0.99357 0.93412 0.30838 1.00000
  Cu19 Cu 0.49357 0.06588 0.69162 1.00000
  Cu20 Cu 0.50643 0.43412 0.19162 1.00000
Get direct link