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Pm6SiIr2Cl3

Alexandria ALEX

Alex-ID: agm004599088 · Space group: C2/m (#12)

Basic Information

Formula
Pm6SiIr2Cl3
Alex-ID
agm004599088
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.07
ų
Cell a
4.1303
Å
Cell b
8.7569
Å
Cell c
9.7341
Å
α angle
106.58
°
β angle
102.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SiIr2Cl3
Pm
6.00 · 50.0%
Si
1.00 · 8.3%
Ir
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-1.3207
eV/atom
Corrected total energy
-71.2585
eV
Raw total energy
-71.2585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3IrCl3 Pm3SiCl3 Pm3Si2Ir3 Pm5Ir3

Computed at

2022-06-29 18:19:03.230417

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: agm004599088).

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 agm004599088
data_agm004599088
_cell_length_a     4.13034
_cell_length_b     8.75686
_cell_length_c     9.73411
_cell_angle_alpha  106.57755
_cell_angle_beta   102.24885
_cell_angle_gamma  90.00000
_cell_volume       329.06630
_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 0.33981 0.88116 0.67963 1.00000
  Pm2 Pm 0.67588 0.56504 0.35176 1.00000
  Pm3 Pm 0.66019 0.11884 0.32037 1.00000
  Pm4 Pm 0.01575 0.24130 0.03151 1.00000
  Pm5 Pm 0.98425 0.75870 0.96849 1.00000
  Pm6 Pm 0.32412 0.43496 0.64824 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83110 0.65925 0.66219 1.00000
  Ir2 Ir 0.16890 0.34075 0.33781 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.84292 0.16112 0.68584 1.00000
  Cl3 Cl 0.15708 0.83888 0.31416 1.00000
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