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In8Ni4Pb

Alexandria ALEX

Alex-ID: agm098016014 · Space group: P31m (#157)

Basic Information

Formula
In8Ni4Pb
Alex-ID
agm098016014
Elements
3
Sites
13
Space group
P31m (#157)
Crystal system
trigonal
Volume
275.76
ų
Cell a
5.3153
Å
Cell b
7.7401
Å
Cell c
7.7401
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Ni4Pb
In
8.00 · 61.5%
Ni
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.0276
eV/atom
Corrected total energy
-49.3600
eV
Raw total energy
-49.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.8861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1282_spg1

Decomposition

In3Ni2 In Pb

Computed at

2025-06-17 07:31:16

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: agm098016014).

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 agm098016014
data_agm098016014
_cell_length_a     5.31529
_cell_length_b     7.74015
_cell_length_c     7.74013
_cell_angle_alpha  59.99558
_cell_angle_beta   89.99897
_cell_angle_gamma  90.00041
_cell_volume       275.76314
_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
  In1 In 0.78173 0.99989 0.33872 1.00000
  In2 In 0.78103 0.66135 0.99997 1.00000
  In3 In 0.10773 0.66644 0.66684 1.00000
  In4 In 0.78075 0.33875 0.66132 1.00000
  In5 In 0.44022 0.64899 0.35117 1.00000
  In6 In 0.10746 0.33346 0.33339 1.00000
  In7 In 0.44038 0.35097 0.00052 1.00000
  In8 In 0.44033 0.99997 0.64843 1.00000
  Ni1 Ni 0.65717 0.99999 0.00014 1.00000
  Ni2 Ni 0.93582 0.32993 0.99997 1.00000
  Ni3 Ni 0.93571 0.67009 0.32987 1.00000
  Ni4 Ni 0.93570 0.00002 0.67006 1.00000
  Pb1 Pb 0.15597 0.00015 0.99960 1.00000
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