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Pm6IrRu2I3

Alexandria ALEX

Alex-ID: agm004628016 · Space group: C2/m (#12)

Basic Information

Formula
Pm6IrRu2I3
Alex-ID
agm004628016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.16
ų
Cell a
7.1817
Å
Cell b
7.1817
Å
Cell c
8.4538
Å
α angle
98.15
°
β angle
98.15
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6IrRu2I3
Pm
6.00 · 50.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.7388
eV/atom
Corrected total energy
-69.4325
eV
Raw total energy
-69.4325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
6.2695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Pm2IrI PmRu2 Pm3RuI3 Pm5Ru2

Computed at

2022-06-28 23:43:40.657437

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: agm004628016).

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 agm004628016
data_agm004628016
_cell_length_a     7.18166
_cell_length_b     7.18166
_cell_length_c     8.45381
_cell_angle_alpha  98.15060
_cell_angle_beta   98.15060
_cell_angle_gamma  119.98677
_cell_volume       362.15769
_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 0.93827 0.60114 0.81499 1.00000
  Pm2 Pm 0.72411 0.72411 0.18453 1.00000
  Pm3 Pm 0.06173 0.39886 0.18501 1.00000
  Pm4 Pm 0.60114 0.93827 0.81499 1.00000
  Pm5 Pm 0.27589 0.27589 0.81547 1.00000
  Pm6 Pm 0.39886 0.06173 0.18501 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33323 0.66677 0.00000 1.00000
  Ru2 Ru 0.66677 0.33323 0.00000 1.00000
  I1 I 0.16720 0.83280 0.50000 1.00000
  I2 I 0.83280 0.16720 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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