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Pm6Ir3I2

Alexandria ALEX

Alex-ID: agm005605482 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ir3I2
Alex-ID
agm005605482
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.02
ų
Cell a
7.2619
Å
Cell b
7.2677
Å
Cell c
8.4334
Å
α angle
81.68
°
β angle
73.16
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ir3I2
Pm
6.00 · 54.5%
Ir
3.00 · 27.3%
I
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.8031
eV/atom
Corrected total energy
-67.0216
eV
Raw total energy
-67.0216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.7388
Total magnetisation
0.2391
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pm2IrI Pm5Ir2 Pm5Ir3

Computed at

2023-06-12 11:36:52.915989

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: agm005605482).

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 agm005605482
data_agm005605482
_cell_length_a     7.26194
_cell_length_b     7.26770
_cell_length_c     8.43336
_cell_angle_alpha  81.67664
_cell_angle_beta   73.15707
_cell_angle_gamma  60.02626
_cell_volume       369.02356
_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 0.39443 0.66467 0.81878 1.00000
  Pm2 Pm 0.72907 1.00000 0.82037 1.00000
  Pm3 Pm 0.05910 0.33533 0.81878 1.00000
  Pm4 Pm 0.27093 0.00000 0.17963 1.00000
  Pm5 Pm 0.60557 0.33533 0.18122 1.00000
  Pm6 Pm 0.94090 0.66467 0.18122 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.33237 0.33526 0.00000 1.00000
  Ir3 Ir 0.66763 0.66474 1.00000 1.00000
  I1 I 0.16628 0.66744 0.50000 1.00000
  I2 I 0.83372 0.33256 0.50000 1.00000
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