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Pm8SbIr3I4

Alexandria ALEX

Alex-ID: agm004735552 · Space group: R-3m (#166)

Basic Information

Formula
Pm8SbIr3I4
Alex-ID
agm004735552
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
513.42
ų
Cell a
8.6213
Å
Cell b
9.4035
Å
Cell c
8.6212
Å
α angle
117.30
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8SbIr3I4
Pm
8.00 · 50.0%
Sb
1.00 · 6.3%
Ir
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.9572
eV/atom
Corrected total energy
-90.2260
eV
Raw total energy
-90.2260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
8.6511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Pm2IrI Pm3IrI3 Pm5Sb3 Pm2SbI2

Computed at

2023-02-05 05:45:50.550973

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: agm004735552).

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 agm004735552
data_agm004735552
_cell_length_a     8.62131
_cell_length_b     9.40350
_cell_length_c     8.62120
_cell_angle_alpha  117.30185
_cell_angle_beta   120.00044
_cell_angle_gamma  90.00000
_cell_volume       513.41615
_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 0.24323 0.68884 0.94579 1.00000
  Pm2 Pm 0.24321 0.68880 0.48641 1.00000
  Pm3 Pm 0.27183 0.31572 0.54365 1.00000
  Pm4 Pm 0.70257 0.68884 0.94579 1.00000
  Pm5 Pm 0.29743 0.31116 0.05421 1.00000
  Pm6 Pm 0.72817 0.68428 0.45635 1.00000
  Pm7 Pm 0.75679 0.31120 0.51359 1.00000
  Pm8 Pm 0.75677 0.31116 0.05421 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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