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Pm7IrI12

Alexandria ALEX

Alex-ID: agm005778269 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pm7IrI12
Alex-ID
agm005778269
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
836.18
ų
Cell a
10.0064
Å
Cell b
10.0064
Å
Cell c
10.0064
Å
α angle
106.92
°
β angle
106.92
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm7IrI12
Pm
7.00 · 35.0%
Ir
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2968
eV/atom
Corrected total energy
-86.6530
eV
Raw total energy
-86.6530
eV

Electronic Structure

Indirect band gap
0.1266
eV
Direct band gap
0.1537
eV
DOS at Fermi level
10.8718
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB7C12_48_spg148

Decomposition

Pm7IrI12

Computed at

2023-07-15 19:24:56.880256

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: agm005778269).

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 agm005778269
data_agm005778269
_cell_length_a     10.00645
_cell_length_b     10.00645
_cell_length_c     10.00645
_cell_angle_alpha  106.92233
_cell_angle_beta   106.92233
_cell_angle_gamma  106.92234
_cell_volume       836.18286
_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 0.97698 0.70001 0.90247 1.00000
  Pm2 Pm 0.29999 0.09753 0.02302 1.00000
  Pm3 Pm 0.09753 0.02302 0.29999 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.90247 0.97698 0.70001 1.00000
  Pm6 Pm 0.70001 0.90247 0.97698 1.00000
  Pm7 Pm 0.02302 0.29999 0.09753 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92793 0.32180 0.77497 1.00000
  I2 I 0.67820 0.22503 0.07207 1.00000
  I3 I 0.46458 0.16086 0.38500 1.00000
  I4 I 0.83914 0.61500 0.53542 1.00000
  I5 I 0.22503 0.07207 0.67820 1.00000
  I6 I 0.61500 0.53542 0.83914 1.00000
  I7 I 0.38500 0.46458 0.16086 1.00000
  I8 I 0.77497 0.92793 0.32180 1.00000
  I9 I 0.16086 0.38500 0.46458 1.00000
  I10 I 0.53542 0.83914 0.61500 1.00000
  I11 I 0.32180 0.77497 0.92793 1.00000
  I12 I 0.07207 0.67820 0.22503 1.00000
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