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Pm2ZnNi3

Alexandria ALEX

Alex-ID: agm005683449 · Space group: Imm2 (#44)

Basic Information

Formula
Pm2ZnNi3
Alex-ID
agm005683449
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
115.19
ų
Cell a
3.9341
Å
Cell b
3.9698
Å
Cell c
7.8873
Å
α angle
104.58
°
β angle
104.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ZnNi3
Pm
2.00 · 33.3%
Zn
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.3545
eV/atom
Corrected total energy
-30.2580
eV
Raw total energy
-30.2580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1512
eV
DOS at Fermi level
3.5906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2051_spg44

Decomposition

Pm3(ZnNi3)2 Pm2ZnNi2 PmNi

Computed at

2023-08-23 09:57:45.045668

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: agm005683449).

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 agm005683449
data_agm005683449
_cell_length_a     3.93414
_cell_length_b     3.96978
_cell_length_c     7.88732
_cell_angle_alpha  104.57551
_cell_angle_beta   104.44181
_cell_angle_gamma  90.00000
_cell_volume       115.19096
_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 0.12931 0.12931 0.25861 1.00000
  Pm2 Pm 0.86364 0.36364 0.72729 1.00000
  Zn1 Zn 0.45761 0.95761 0.91523 1.00000
  Ni1 Ni 0.70767 0.70767 0.41535 1.00000
  Ni2 Ni 0.54938 0.54938 0.09875 1.00000
  Ni3 Ni 0.29239 0.79239 0.58477 1.00000
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