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Ni2PtPb

Alexandria ALEX

Alex-ID: agm002867853 · Space group: I-42d (#122)

Basic Information

Formula
Ni2PtPb
Alex-ID
agm002867853
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.11
ų
Cell a
3.9706
Å
Cell b
3.9706
Å
Cell c
9.3801
Å
α angle
77.78
°
β angle
77.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2PtPb
Pb
2.00 · 25.0%
Ni
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4492
eV/atom
Formation energy
0.3412
eV/atom
Corrected total energy
-39.9990
eV
Raw total energy
-39.9990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
10.7189
Total magnetisation
0.7898
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

PtPb Ni

Computed at

2016-12-29 20:26:09

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: agm002867853).

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 agm002867853
data_agm002867853
_cell_length_a     3.97062
_cell_length_b     3.97062
_cell_length_c     9.38010
_cell_angle_alpha  77.78086
_cell_angle_beta   77.78086
_cell_angle_gamma  90.00000
_cell_volume       141.10512
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.55755 0.12500 0.25000 1.00000
  Ni2 Ni 0.19245 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.44245 0.75000 1.00000
  Ni4 Ni 0.87500 0.80755 0.75000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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