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Pm3(Zn2Ni)2

Alexandria ALEX

Alex-ID: agm005609131 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(Zn2Ni)2
Alex-ID
agm005609131
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.51
ų
Cell a
4.3463
Å
Cell b
5.8086
Å
Cell c
8.3985
Å
α angle
69.83
°
β angle
75.00
°
γ angle
68.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Zn2Ni)2
Pm
3.00 · 33.3%
Zn
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-34.1098
eV
Raw total energy
-34.1098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PmZnNi PmZn2

Computed at

2023-06-27 17:34:26.951972

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: agm005609131).

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 agm005609131
data_agm005609131
_cell_length_a     4.34625
_cell_length_b     5.80856
_cell_length_c     8.39849
_cell_angle_alpha  69.83013
_cell_angle_beta   75.00397
_cell_angle_gamma  68.02975
_cell_volume       182.50614
_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 0.32194 0.70632 0.64980 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.67806 0.29368 0.35020 1.00000
  Zn1 Zn 0.28182 0.37869 0.05768 1.00000
  Zn2 Zn 0.71818 0.62131 0.94232 1.00000
  Zn3 Zn 0.04067 0.29121 0.62744 1.00000
  Zn4 Zn 0.95933 0.70879 0.37256 1.00000
  Ni1 Ni 0.39822 0.93464 0.26891 1.00000
  Ni2 Ni 0.60178 0.06536 0.73109 1.00000
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