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Pm(Si3Ir)4

Alexandria ALEX

Alex-ID: agm003589628 · Space group: Im-3 (#204)

Basic Information

Formula
Pm(Si3Ir)4
Alex-ID
agm003589628
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
291.25
ų
Cell a
7.2327
Å
Cell b
7.2327
Å
Cell c
7.2327
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Si3Ir)4
Pm
1.00 · 5.9%
Si
12.00 · 70.6%
Ir
4.00 · 23.5%

Energy & Stability

Energy above hull
0.2343
eV/atom
Formation energy
-0.3151
eV/atom
Corrected total energy
-110.6273
eV
Raw total energy
-110.6273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

PmSi7Ir3 Si5Ir3 Si

Computed at

2022-04-04 02:14:41.051100

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: agm003589628).

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 agm003589628
data_agm003589628
_cell_length_a     7.23266
_cell_length_b     7.23266
_cell_length_c     7.23266
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       291.25441
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.84917 0.35451 0.20368 1.00000
  Si2 Si 0.35451 0.50534 0.15083 1.00000
  Si3 Si 0.79632 0.15083 0.64549 1.00000
  Si4 Si 0.35451 0.20368 0.84917 1.00000
  Si5 Si 0.20368 0.84917 0.35451 1.00000
  Si6 Si 0.64549 0.49466 0.84917 1.00000
  Si7 Si 0.50534 0.15083 0.35451 1.00000
  Si8 Si 0.49466 0.84917 0.64549 1.00000
  Si9 Si 0.64549 0.79632 0.15083 1.00000
  Si10 Si 0.84917 0.64549 0.49466 1.00000
  Si11 Si 0.15083 0.35451 0.50534 1.00000
  Si12 Si 0.15083 0.64549 0.79632 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
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