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HEAS Data Platform · Materials Science Database

Fe3Ni3Pb2

Alexandria ALEX

Alex-ID: agm009077420 · Space group: R3m (#160)

Basic Information

Formula
Fe3Ni3Pb2
Alex-ID
agm009077420
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
114.81
ų
Cell a
7.5395
Å
Cell b
7.5395
Å
Cell c
7.5395
Å
α angle
33.27
°
β angle
33.27
°
γ angle
33.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Ni3Pb2
Fe
3.00 · 37.5%
Ni
3.00 · 37.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4383
eV/atom
Formation energy
0.3924
eV/atom
Corrected total energy
-47.0171
eV
Raw total energy
-47.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9387
Total magnetisation
7.9509
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

FeNi Pb

Computed at

2024-07-09 09:08:18.191500

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: agm009077420).

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 agm009077420
data_agm009077420
_cell_length_a     7.53947
_cell_length_b     7.53947
_cell_length_c     7.53947
_cell_angle_alpha  33.26787
_cell_angle_beta   33.26787
_cell_angle_gamma  33.26787
_cell_volume       114.81497
_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
  Fe1 Fe 0.87822 0.87822 0.87822 1.00000
  Fe2 Fe 0.12571 0.12571 0.12571 1.00000
  Fe3 Fe 0.62202 0.62202 0.62202 1.00000
  Ni1 Ni 0.74984 0.74984 0.74984 1.00000
  Ni2 Ni 0.25023 0.25023 0.25023 1.00000
  Ni3 Ni 0.37385 0.37385 0.37385 1.00000
  Pb1 Pb 0.00255 0.00255 0.00255 1.00000
  Pb2 Pb 0.49758 0.49758 0.49758 1.00000
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