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HEAS Data Platform · Materials Science Database

Y3Ni2Pb3

Alexandria ALEX

Alex-ID: agm008802455 · Space group: Cmcm (#63)

Basic Information

Formula
Y3Ni2Pb3
Alex-ID
agm008802455
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.76
ų
Cell a
5.9536
Å
Cell b
5.9536
Å
Cell c
15.1856
Å
α angle
90.01
°
β angle
89.99
°
γ angle
44.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ni2Pb3
Y
6.00 · 37.5%
Ni
4.00 · 25.0%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.4453
eV/atom
Corrected total energy
-91.2890
eV
Raw total energy
-91.2890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Y2Ni2Pb YPb2

Computed at

2025-03-05 08:02:37

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: agm008802455).

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 agm008802455
data_agm008802455
_cell_length_a     5.95361
_cell_length_b     5.95361
_cell_length_c     15.18562
_cell_angle_alpha  90.00757
_cell_angle_beta   89.99243
_cell_angle_gamma  44.57306
_cell_volume       377.76155
_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
  Y1 Y 0.92483 0.92487 0.38865 1.00000
  Y2 Y 0.07513 0.07517 0.88865 1.00000
  Y3 Y 0.92487 0.92483 0.11135 1.00000
  Y4 Y 0.07517 0.07513 0.61135 1.00000
  Y5 Y 0.64627 0.64627 0.25000 1.00000
  Y6 Y 0.35373 0.35373 0.75000 1.00000
  Ni1 Ni 0.80172 0.80080 0.88866 1.00000
  Ni2 Ni 0.19920 0.19828 0.38866 1.00000
  Ni3 Ni 0.80080 0.80172 0.61134 1.00000
  Ni4 Ni 0.19828 0.19920 0.11134 1.00000
  Pb1 Pb 0.63583 0.63532 0.46463 1.00000
  Pb2 Pb 0.36468 0.36417 0.96463 1.00000
  Pb3 Pb 0.63532 0.63583 0.03537 1.00000
  Pb4 Pb 0.36417 0.36468 0.53537 1.00000
  Pb5 Pb 0.35226 0.35226 0.25000 1.00000
  Pb6 Pb 0.64774 0.64774 0.75000 1.00000
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