Navigation

HEAS Data Platform · Materials Science Database

PaZn2Ni

Alexandria ALEX

Alex-ID: agm005691529 · Space group: Cmcm (#63)

Basic Information

Formula
PaZn2Ni
Alex-ID
agm005691529
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.97
ų
Cell a
4.1429
Å
Cell b
5.0528
Å
Cell c
7.1242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZn2Ni
Pa
2.00 · 25.0%
Zn
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.2443
eV/atom
Corrected total energy
-37.6325
eV
Raw total energy
-37.6325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
8.1360
Total magnetisation
0.1650
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

PaZn3Ni2 PaZnNi Pa2Zn17

Computed at

2023-07-13 02:13:37.002416

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: agm005691529).

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 agm005691529
data_agm005691529
_cell_length_a     4.14294
_cell_length_b     5.05284
_cell_length_c     7.12418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.25658
_cell_volume       135.96821
_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 0.92826 0.85646 0.25000 1.00000
  Pa2 Pa 0.07174 0.14354 0.75000 1.00000
  Zn1 Zn 0.35961 0.72005 0.55376 1.00000
  Zn2 Zn 0.64039 0.27995 0.44624 1.00000
  Zn3 Zn 0.35961 0.72005 0.94624 1.00000
  Zn4 Zn 0.64039 0.27995 0.05376 1.00000
  Ni1 Ni 0.78820 0.57730 0.75000 1.00000
  Ni2 Ni 0.21180 0.42270 0.25000 1.00000
Get direct link