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HEAS Data Platform · Materials Science Database

Ni2Ir2Pb3

Alexandria ALEX

Alex-ID: agm010035181 · Space group: I2_13 (#199)

Basic Information

Formula
Ni2Ir2Pb3
Alex-ID
agm010035181
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
267.14
ų
Cell a
7.0272
Å
Cell b
7.0272
Å
Cell c
7.0272
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Ir2Pb3
Ni
4.00 · 28.6%
Ir
4.00 · 28.6%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4632
eV/atom
Formation energy
0.4450
eV/atom
Corrected total energy
-74.5993
eV
Raw total energy
-74.5992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
15.7917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

NiIr Pb

Computed at

2024-07-11 02:51:03.965334

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: agm010035181).

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 agm010035181
data_agm010035181
_cell_length_a     7.02724
_cell_length_b     7.02724
_cell_length_c     7.02724
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       267.13577
_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
  Ni1 Ni 0.50000 0.00000 0.36089 1.00000
  Ni2 Ni 0.36089 0.50000 0.00000 1.00000
  Ni3 Ni 0.13911 0.13911 0.13911 1.00000
  Ni4 Ni 0.00000 0.36089 0.50000 1.00000
  Ir1 Ir 0.75606 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.75606 1.00000
  Ir3 Ir 0.74394 0.74394 0.74394 1.00000
  Ir4 Ir 0.00000 0.75606 0.50000 1.00000
  Pb1 Pb 0.33677 0.25000 0.58677 1.00000
  Pb2 Pb 0.16323 0.75000 0.91323 1.00000
  Pb3 Pb 0.91323 0.16323 0.75000 1.00000
  Pb4 Pb 0.58677 0.33677 0.25000 1.00000
  Pb5 Pb 0.75000 0.91323 0.16323 1.00000
  Pb6 Pb 0.25000 0.58677 0.33677 1.00000
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