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Pm4IrN2

Alexandria ALEX

Alex-ID: agm003454608 · Space group: Cmcm (#63)

Basic Information

Formula
Pm4IrN2
Alex-ID
agm003454608
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
290.70
ų
Cell a
3.7013
Å
Cell b
6.4134
Å
Cell c
12.7902
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4IrN2
Pm
8.00 · 57.1%
Ir
2.00 · 14.3%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-1.0749
eV/atom
Corrected total energy
-102.5860
eV
Raw total energy
-102.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1346
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Pm5Ir2 Pm5Ir3 PmN

Computed at

2022-02-18 07:38:17.624026

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: agm003454608).

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 agm003454608
data_agm003454608
_cell_length_a     3.70128
_cell_length_b     6.41339
_cell_length_c     12.79025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77172
_cell_volume       290.69691
_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 0.77317 0.54634 0.10936 1.00000
  Pm2 Pm 0.77317 0.54634 0.39064 1.00000
  Pm3 Pm 0.22683 0.45366 0.89064 1.00000
  Pm4 Pm 0.22683 0.45366 0.60936 1.00000
  Pm5 Pm 0.93377 0.86754 0.75000 1.00000
  Pm6 Pm 0.06623 0.13246 0.25000 1.00000
  Pm7 Pm 0.50000 0.00000 0.00000 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.60818 0.21636 0.75000 1.00000
  Ir2 Ir 0.39182 0.78364 0.25000 1.00000
  N1 N 0.13265 0.26531 0.44313 1.00000
  N2 N 0.86735 0.73469 0.94313 1.00000
  N3 N 0.13265 0.26531 0.05687 1.00000
  N4 N 0.86735 0.73469 0.55687 1.00000
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