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Pm(Zn5Ni)2

Alexandria ALEX

Alex-ID: agm077926435 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pm(Zn5Ni)2
Alex-ID
agm077926435
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.44
ų
Cell a
6.7858
Å
Cell b
6.7858
Å
Cell c
8.7059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Zn5Ni)2
Pm
2.00 · 7.7%
Zn
20.00 · 76.9%
Ni
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-64.6556
eV
Raw total energy
-64.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
10.9763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Zn53Ni16 PmZn9Ni2 Pm2Zn17

Computed at

2025-01-09 18:51:55

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: agm077926435).

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 agm077926435
data_agm077926435
_cell_length_a     6.78576
_cell_length_b     6.78576
_cell_length_c     8.70586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.53457
_cell_volume       396.43537
_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 0.37693 0.62307 0.25000 1.00000
  Pm2 Pm 0.62307 0.37693 0.75000 1.00000
  Zn1 Zn 0.65659 0.34341 0.09997 1.00000
  Zn2 Zn 0.34341 0.65659 0.90003 1.00000
  Zn3 Zn 0.34341 0.65659 0.59997 1.00000
  Zn4 Zn 0.65659 0.34341 0.40003 1.00000
  Zn5 Zn 0.12361 0.87639 0.04467 1.00000
  Zn6 Zn 0.87639 0.12361 0.95533 1.00000
  Zn7 Zn 0.87639 0.12361 0.54467 1.00000
  Zn8 Zn 0.12361 0.87639 0.45533 1.00000
  Zn9 Zn 0.36057 0.09895 0.25000 1.00000
  Zn10 Zn 0.63943 0.90105 0.75000 1.00000
  Zn11 Zn 0.09895 0.36057 0.75000 1.00000
  Zn12 Zn 0.90105 0.63943 0.25000 1.00000
  Zn13 Zn 0.27779 0.02459 0.75000 1.00000
  Zn14 Zn 0.72221 0.97541 0.25000 1.00000
  Zn15 Zn 0.02459 0.27779 0.25000 1.00000
  Zn16 Zn 0.97541 0.72221 0.75000 1.00000
  Zn17 Zn 0.27095 0.27095 0.00000 1.00000
  Zn18 Zn 0.72905 0.72905 0.00000 1.00000
  Zn19 Zn 0.72905 0.72905 0.50000 1.00000
  Zn20 Zn 0.27095 0.27095 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
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