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Pm8Ir5Cl

Alexandria ALEX

Alex-ID: agm006106089 · Space group: I-4 (#82)

Basic Information

Formula
Pm8Ir5Cl
Alex-ID
agm006106089
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
351.59
ų
Cell a
7.7011
Å
Cell b
7.7011
Å
Cell c
7.7011
Å
α angle
109.56
°
β angle
109.29
°
γ angle
109.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Ir5Cl
Pm
8.00 · 57.1%
Ir
5.00 · 35.7%
Cl
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.7971
eV/atom
Corrected total energy
-94.7230
eV
Raw total energy
-94.7230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm3IrCl3 Pm5Ir3 PmIr2

Computed at

2023-08-11 02:29:01.166942

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: agm006106089).

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 agm006106089
data_agm006106089
_cell_length_a     7.70112
_cell_length_b     7.70112
_cell_length_c     7.70112
_cell_angle_alpha  109.56240
_cell_angle_beta   109.28902
_cell_angle_gamma  109.56240
_cell_volume       351.58935
_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 0.12309 0.75473 0.00836 1.00000
  Pm2 Pm 0.99164 0.11474 0.74638 1.00000
  Pm3 Pm 0.72605 0.24249 0.35749 1.00000
  Pm4 Pm 0.64251 0.36856 0.88500 1.00000
  Pm5 Pm 0.51644 0.63144 0.27395 1.00000
  Pm6 Pm 0.63164 0.88526 0.87691 1.00000
  Pm7 Pm 0.25362 0.24527 0.36836 1.00000
  Pm8 Pm 0.11500 0.75751 0.48356 1.00000
  Ir1 Ir 0.00534 0.36742 0.12653 1.00000
  Ir2 Ir 0.87347 0.87881 0.24089 1.00000
  Ir3 Ir 0.75911 0.63258 0.63792 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000
  Ir5 Ir 0.36208 0.12119 0.99466 1.00000
  Cl1 Cl 0.25000 0.50000 0.75000 1.00000
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