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HEAS Data Platform · Materials Science Database

PmZn2Ni3

Alexandria ALEX

Alex-ID: agm005703136 · Space group: P6/mmm (#191)

Basic Information

Formula
PmZn2Ni3
Alex-ID
agm005703136
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
91.63
ų
Cell a
3.8955
Å
Cell b
5.2113
Å
Cell c
5.2113
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmZn2Ni3
Pm
1.00 · 16.7%
Zn
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-26.8078
eV
Raw total energy
-26.8078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Pm2(ZnNi)5 PmZnNi4

Computed at

2023-08-29 17:45:23.954409

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: agm005703136).

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 agm005703136
data_agm005703136
_cell_length_a     3.89550
_cell_length_b     5.21134
_cell_length_c     5.21134
_cell_angle_alpha  119.99438
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.62571
_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
  Pm1 Pm 0.00000 0.00124 0.00000 1.00000
  Zn1 Zn 0.00000 0.33453 0.66662 1.00000
  Zn2 Zn 0.00000 0.66795 0.33340 1.00000
  Ni1 Ni 0.50000 0.00124 0.49998 1.00000
  Ni2 Ni 0.50000 0.50126 0.50002 1.00000
  Ni3 Ni 0.50000 0.50128 0.00000 1.00000
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