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Ir2PbF8

Alexandria ALEX

Alex-ID: agm005997332 · Space group: C2/m (#12)

Basic Information

Formula
Ir2PbF8
Alex-ID
agm005997332
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.15
ų
Cell a
4.0763
Å
Cell b
7.3988
Å
Cell c
7.2597
Å
α angle
126.71
°
β angle
89.84
°
γ angle
74.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2PbF8
Pb
1.00 · 9.1%
Ir
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-1.8296
eV/atom
Corrected total energy
-52.9199
eV
Raw total energy
-52.9199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
7.9056
Total magnetisation
1.9772
μB

Additional Information

Prototype ID

AB2C8_1629_spg12

Decomposition

IrPbF6 Ir IrF4

Computed at

2023-10-16 08:22:44.802629

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: agm005997332).

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 agm005997332
data_agm005997332
_cell_length_a     4.07632
_cell_length_b     7.39875
_cell_length_c     7.25971
_cell_angle_alpha  126.70877
_cell_angle_beta   89.83633
_cell_angle_gamma  74.34687
_cell_volume       165.15453
_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
  Pb1 Pb 0.00000 0.00000 0.99999 1.00000
  Ir1 Ir 0.39449 0.21111 0.59443 1.00000
  Ir2 Ir 0.60551 0.78889 0.40556 1.00000
  F1 F 0.11276 0.77382 0.42676 1.00000
  F2 F 0.88724 0.22618 0.57319 1.00000
  F3 F 0.65269 0.69642 0.09350 1.00000
  F4 F 0.42936 0.14100 0.27895 1.00000
  F5 F 0.21694 0.56880 0.73494 1.00000
  F6 F 0.34731 0.30359 0.90649 1.00000
  F7 F 0.57064 0.85899 0.72103 1.00000
  F8 F 0.78306 0.43120 0.26506 1.00000
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