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HEAS Data Platform · Materials Science Database

Pm3Zn3Ni

Alexandria ALEX

Alex-ID: agm005940271 · Space group: Imm2 (#44)

Basic Information

Formula
Pm3Zn3Ni
Alex-ID
agm005940271
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
159.92
ų
Cell a
4.4988
Å
Cell b
3.7219
Å
Cell c
9.9873
Å
α angle
100.74
°
β angle
103.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn3Ni
Pm
3.00 · 42.9%
Zn
3.00 · 42.9%
Ni
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.3204
eV/atom
Corrected total energy
-26.1129
eV
Raw total energy
-26.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2027
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

PmZn PmZnNi

Computed at

2023-08-07 20:39:24.892783

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: agm005940271).

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 agm005940271
data_agm005940271
_cell_length_a     4.49877
_cell_length_b     3.72190
_cell_length_c     9.98733
_cell_angle_alpha  100.73874
_cell_angle_beta   103.01606
_cell_angle_gamma  90.00000
_cell_volume       159.92351
_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 0.31977 0.81977 0.63954 1.00000
  Pm2 Pm 0.69122 0.19122 0.38243 1.00000
  Pm3 Pm 0.99354 0.99354 0.98708 1.00000
  Zn1 Zn 0.13729 0.63729 0.27457 1.00000
  Zn2 Zn 0.86522 0.36522 0.73044 1.00000
  Zn3 Zn 0.56184 0.56184 0.12367 1.00000
  Ni1 Ni 0.43113 0.43113 0.86227 1.00000
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