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Li4IrPb8

Alexandria ALEX

Alex-ID: agm097972941 · Space group: Amm2 (#38)

Basic Information

Formula
Li4IrPb8
Alex-ID
agm097972941
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
329.72
ų
Cell a
9.4952
Å
Cell b
9.4952
Å
Cell c
4.4313
Å
α angle
90.02
°
β angle
89.98
°
γ angle
124.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4IrPb8
Li
4.00 · 30.8%
Ir
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.0586
eV/atom
Corrected total energy
-46.9442
eV
Raw total energy
-46.9442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

LiIr3 Pb LiPb

Computed at

2025-06-16 11:13:14

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: agm097972941).

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 agm097972941
data_agm097972941
_cell_length_a     9.49523
_cell_length_b     9.49523
_cell_length_c     4.43130
_cell_angle_alpha  90.01618
_cell_angle_beta   89.98376
_cell_angle_gamma  124.38226
_cell_volume       329.72199
_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
  Li1 Li 0.06708 0.93291 0.88489 1.00000
  Li2 Li 0.49427 0.50573 0.88422 1.00000
  Li3 Li 0.43493 0.94015 0.88335 1.00000
  Li4 Li 0.05985 0.56507 0.88336 1.00000
  Ir1 Ir 0.97353 0.02647 0.38517 1.00000
  Pb1 Pb 0.78057 0.65734 0.38499 1.00000
  Pb2 Pb 0.34266 0.21943 0.38499 1.00000
  Pb3 Pb 0.37065 0.62935 0.38427 1.00000
  Pb4 Pb 0.80447 0.19553 0.38512 1.00000
  Pb5 Pb 0.17980 0.82020 0.38381 1.00000
  Pb6 Pb 0.66580 0.33420 0.88517 1.00000
  Pb7 Pb 0.72183 0.88721 0.88522 1.00000
  Pb8 Pb 0.11279 0.27817 0.88522 1.00000
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