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Ir4Pb3

Alexandria ALEX

Alex-ID: agm005488310 · Space group: I4/mmm (#139)

Basic Information

Formula
Ir4Pb3
Alex-ID
agm005488310
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.93
ų
Cell a
14.8394
Å
Cell b
14.8394
Å
Cell c
14.8394
Å
α angle
167.71
°
β angle
167.71
°
γ angle
17.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Pb3
Ir
4.00 · 57.1%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.4689
eV/atom
Formation energy
0.4689
eV/atom
Corrected total energy
-43.2868
eV
Raw total energy
-43.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.4329
Total magnetisation
0.0181
μB

Additional Information

Prototype ID

A3B4_126_spg139

Decomposition

Pb Ir

Computed at

2023-03-18 00:10:09.198298

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: agm005488310).

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 agm005488310
data_agm005488310
_cell_length_a     14.83935
_cell_length_b     14.83935
_cell_length_c     14.83935
_cell_angle_alpha  167.71488
_cell_angle_beta   167.71488
_cell_angle_gamma  17.40739
_cell_volume       147.93246
_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
  Ir1 Ir 0.87921 0.87921 0.00000 1.00000
  Ir2 Ir 0.12079 0.12079 0.00000 1.00000
  Ir3 Ir 0.57524 0.57524 0.00000 1.00000
  Ir4 Ir 0.42476 0.42476 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.69209 0.69209 0.00000 1.00000
  Pb3 Pb 0.30791 0.30791 0.00000 1.00000
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