Navigation

HEAS Data Platform · Materials Science Database

Pm8ZnNi2

Alexandria ALEX

Alex-ID: agm003530384 · Space group: C2/m (#12)

Basic Information

Formula
Pm8ZnNi2
Alex-ID
agm003530384
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.69
ų
Cell a
5.1953
Å
Cell b
6.8194
Å
Cell c
9.4593
Å
α angle
108.76
°
β angle
105.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8ZnNi2
Pm
8.00 · 72.7%
Zn
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-52.5726
eV
Raw total energy
-52.5726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
9.8960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_367_spg12

Decomposition

Pm2Zn Pm3Ni

Computed at

2022-03-16 02:36:03.660671

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: agm003530384).

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 agm003530384
data_agm003530384
_cell_length_a     5.19530
_cell_length_b     6.81941
_cell_length_c     9.45934
_cell_angle_alpha  108.76161
_cell_angle_beta   105.93890
_cell_angle_gamma  90.00000
_cell_volume       303.68772
_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 0.40558 0.52220 0.81115 1.00000
  Pm2 Pm 0.67914 0.00660 0.35829 1.00000
  Pm3 Pm 0.80318 0.65536 0.60636 1.00000
  Pm4 Pm 0.96676 0.21345 0.93353 1.00000
  Pm5 Pm 0.19682 0.34464 0.39364 1.00000
  Pm6 Pm 0.32086 0.99340 0.64171 1.00000
  Pm7 Pm 0.59442 0.47780 0.18885 1.00000
  Pm8 Pm 0.03324 0.78655 0.06647 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.82908 0.27318 0.65816 1.00000
  Ni2 Ni 0.17092 0.72682 0.34184 1.00000
Get direct link