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Pm2Si7Ir12

Alexandria ALEX

Alex-ID: agm005661685 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Pm2Si7Ir12
Alex-ID
agm005661685
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
324.35
ų
Cell a
3.9161
Å
Cell b
9.7795
Å
Cell c
9.7795
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si7Ir12
Pm
2.00 · 9.5%
Si
7.00 · 33.3%
Ir
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8254
eV/atom
Corrected total energy
-171.1285
eV
Raw total energy
-171.1285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

Pm2Si7Ir12

Computed at

2023-06-21 09:05:07.829855

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: agm005661685).

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 agm005661685
data_agm005661685
_cell_length_a     3.91615
_cell_length_b     9.77946
_cell_length_c     9.77946
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.35414
_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 0.25119 0.33333 0.66667 1.00000
  Pm2 Pm 0.74881 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Si2 Si 0.24827 0.88655 0.28995 1.00000
  Si3 Si 0.24827 0.40340 0.11345 1.00000
  Si4 Si 0.24827 0.71005 0.59660 1.00000
  Si5 Si 0.75174 0.11345 0.71005 1.00000
  Si6 Si 0.75174 0.59660 0.88655 1.00000
  Si7 Si 0.75174 0.28995 0.40340 1.00000
  Ir1 Ir 0.24878 0.61886 0.06109 1.00000
  Ir2 Ir 0.24878 0.44222 0.38114 1.00000
  Ir3 Ir 0.24878 0.93891 0.55777 1.00000
  Ir4 Ir 0.75122 0.38114 0.93891 1.00000
  Ir5 Ir 0.75122 0.55778 0.61886 1.00000
  Ir6 Ir 0.75122 0.06109 0.44223 1.00000
  Ir7 Ir 0.25391 0.11671 0.26134 1.00000
  Ir8 Ir 0.25391 0.14462 0.88329 1.00000
  Ir9 Ir 0.25391 0.73866 0.85538 1.00000
  Ir10 Ir 0.74609 0.88329 0.73866 1.00000
  Ir11 Ir 0.74609 0.85538 0.11671 1.00000
  Ir12 Ir 0.74609 0.26134 0.14462 1.00000
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