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Pm12Ir6N

Alexandria ALEX

Alex-ID: agm003692012 · Space group: R-3 (#148)

Basic Information

Formula
Pm12Ir6N
Alex-ID
agm003692012
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
529.17
ų
Cell a
8.2035
Å
Cell b
8.2035
Å
Cell c
8.2035
Å
α angle
99.01
°
β angle
99.01
°
γ angle
99.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Ir6N
Pm
12.00 · 63.2%
Ir
6.00 · 31.6%
N
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.6439
eV/atom
Corrected total energy
-130.3606
eV
Raw total energy
-130.3606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Pm5Ir2 Pm5Ir3 PmN

Computed at

2022-04-13 03:33:01.223520

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: agm003692012).

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 agm003692012
data_agm003692012
_cell_length_a     8.20349
_cell_length_b     8.20349
_cell_length_c     8.20349
_cell_angle_alpha  99.00872
_cell_angle_beta   99.00872
_cell_angle_gamma  99.00872
_cell_volume       529.17422
_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 0.82438 0.57692 0.41354 1.00000
  Pm2 Pm 0.41354 0.82438 0.57692 1.00000
  Pm3 Pm 0.57692 0.41354 0.82438 1.00000
  Pm4 Pm 0.17562 0.42308 0.58646 1.00000
  Pm5 Pm 0.58646 0.17562 0.42308 1.00000
  Pm6 Pm 0.42308 0.58646 0.17562 1.00000
  Pm7 Pm 0.07107 0.95612 0.30740 1.00000
  Pm8 Pm 0.04388 0.69260 0.92893 1.00000
  Pm9 Pm 0.69260 0.92893 0.04388 1.00000
  Pm10 Pm 0.92893 0.04388 0.69260 1.00000
  Pm11 Pm 0.95612 0.30740 0.07107 1.00000
  Pm12 Pm 0.30740 0.07107 0.95612 1.00000
  Ir1 Ir 0.70395 0.86948 0.38243 1.00000
  Ir2 Ir 0.61757 0.29605 0.13052 1.00000
  Ir3 Ir 0.13052 0.61757 0.29605 1.00000
  Ir4 Ir 0.29605 0.13052 0.61757 1.00000
  Ir5 Ir 0.38243 0.70395 0.86948 1.00000
  Ir6 Ir 0.86948 0.38243 0.70395 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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