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Pm3Ni7Ir2

Alexandria ALEX

Alex-ID: agm024272010 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Ni7Ir2
Alex-ID
agm024272010
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.70
ų
Cell a
8.8652
Å
Cell b
8.8652
Å
Cell c
8.8652
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ni7Ir2
Pm
3.00 · 25.0%
Ni
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-76.3639
eV
Raw total energy
-76.3639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0862
Total magnetisation
0.1802
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Pm2NiIr3 Pm2Ni7 PmNi5

Computed at

2025-05-17 06:34:53

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: agm024272010).

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 agm024272010
data_agm024272010
_cell_length_a     8.86524
_cell_length_b     8.86524
_cell_length_c     8.86524
_cell_angle_alpha  33.56440
_cell_angle_beta   33.56440
_cell_angle_gamma  33.56440
_cell_volume       189.70170
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.13886 0.13886 0.13886 1.00000
  Pm3 Pm 0.86114 0.86114 0.86114 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08361 0.58271 0.58271 1.00000
  Ni3 Ni 0.58271 0.58271 0.08361 1.00000
  Ni4 Ni 0.58271 0.08361 0.58271 1.00000
  Ni5 Ni 0.91639 0.41729 0.41729 1.00000
  Ni6 Ni 0.41729 0.91639 0.41729 1.00000
  Ni7 Ni 0.41729 0.41729 0.91639 1.00000
  Ir1 Ir 0.33194 0.33194 0.33194 1.00000
  Ir2 Ir 0.66806 0.66806 0.66806 1.00000
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