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Pm2Zn5Ni

Alexandria ALEX

Alex-ID: agm005992713 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2Zn5Ni
Alex-ID
agm005992713
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
308.52
ų
Cell a
4.2760
Å
Cell b
8.3303
Å
Cell c
8.9617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Zn5Ni
Pm
4.00 · 25.0%
Zn
10.00 · 62.5%
Ni
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.3047
eV/atom
Corrected total energy
-48.2274
eV
Raw total energy
-48.2274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
10.8476
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

PmZn3 PmZn2Ni

Computed at

2023-09-02 15:43:59

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: agm005992713).

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 agm005992713
data_agm005992713
_cell_length_a     4.27598
_cell_length_b     8.33027
_cell_length_c     8.96173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.87154
_cell_volume       308.52484
_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 0.81072 0.62145 0.75000 1.00000
  Pm2 Pm 0.18928 0.37855 0.25000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.19073 0.38146 0.89180 1.00000
  Zn2 Zn 0.80927 0.61854 0.10820 1.00000
  Zn3 Zn 0.19073 0.38146 0.60820 1.00000
  Zn4 Zn 0.80927 0.61854 0.39180 1.00000
  Zn5 Zn 0.35340 0.70680 0.97806 1.00000
  Zn6 Zn 0.64660 0.29320 0.02194 1.00000
  Zn7 Zn 0.35340 0.70680 0.52194 1.00000
  Zn8 Zn 0.64660 0.29320 0.47806 1.00000
  Zn9 Zn 0.59594 0.19189 0.75000 1.00000
  Zn10 Zn 0.40406 0.80811 0.25000 1.00000
  Ni1 Ni 0.44307 0.88614 0.75000 1.00000
  Ni2 Ni 0.55693 0.11386 0.25000 1.00000
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