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Pa2Zn6Cd

Alexandria ALEX

Alex-ID: agm005603537 · Space group: P6/mmm (#191)

Basic Information

Formula
Pa2Zn6Cd
Alex-ID
agm005603537
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
171.30
ų
Cell a
2.9943
Å
Cell b
8.1279
Å
Cell c
8.1279
Å
α angle
60.00
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn6Cd
Pa
2.00 · 22.2%
Zn
6.00 · 66.7%
Cd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-27.7902
eV
Raw total energy
-27.7902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.2368
Total magnetisation
2.9039
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

PaZn2 Pa2Zn17 Cd

Computed at

2023-07-12 23:41:12.930529

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: agm005603537).

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 agm005603537
data_agm005603537
_cell_length_a     2.99433
_cell_length_b     8.12788
_cell_length_c     8.12788
_cell_angle_alpha  59.99528
_cell_angle_beta   89.99233
_cell_angle_gamma  89.99232
_cell_volume       171.30243
_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 1.00000 0.33330 0.33330 1.00000
  Pa2 Pa 0.00000 0.66670 0.66670 1.00000
  Zn1 Zn 0.49969 0.67493 0.00003 1.00000
  Zn2 Zn 0.50031 0.99997 0.32505 1.00000
  Zn3 Zn 0.50031 0.32507 0.99997 1.00000
  Zn4 Zn 0.50000 0.67484 0.32516 1.00000
  Zn5 Zn 0.49969 0.00003 0.67495 1.00000
  Zn6 Zn 0.50000 0.32516 0.67484 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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