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Ni4P5Pb2

Alexandria ALEX

Alex-ID: agm006209651 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ni4P5Pb2
Alex-ID
agm006209651
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
412.46
ų
Cell a
3.6685
Å
Cell b
11.0835
Å
Cell c
10.1443
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4P5Pb2
Pb
4.00 · 18.2%
Ni
8.00 · 36.4%
P
10.00 · 45.5%

Energy & Stability

Energy above hull
0.2628
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-117.0786
eV
Raw total energy
-117.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.3726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_141_spg55

Decomposition

Ni5P4 NiP2 Pb

Computed at

2023-12-14 15:33:35.098901

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: agm006209651).

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 agm006209651
data_agm006209651
_cell_length_a     3.66848
_cell_length_b     11.08349
_cell_length_c     10.14432
_cell_angle_alpha  89.96242
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.46331
_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 0.50000 0.10278 0.26357 1.00000
  Pb2 Pb 0.50000 0.89722 0.73643 1.00000
  Pb3 Pb 0.50000 0.60231 0.23640 1.00000
  Pb4 Pb 0.50000 0.39769 0.76360 1.00000
  Ni1 Ni 0.50000 0.82133 0.45093 1.00000
  Ni2 Ni 0.50000 0.17867 0.54907 1.00000
  Ni3 Ni 0.50000 0.32124 0.04900 1.00000
  Ni4 Ni 0.50000 0.67876 0.95100 1.00000
  Ni5 Ni 0.50000 0.10893 0.99091 1.00000
  Ni6 Ni 0.50000 0.89107 0.00909 1.00000
  Ni7 Ni 0.50000 0.60895 0.50903 1.00000
  Ni8 Ni 0.50000 0.39105 0.49097 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 1.00000 0.76418 0.04591 1.00000
  P4 P 0.00000 0.23582 0.95409 1.00000
  P5 P 0.00000 0.26419 0.45428 1.00000
  P6 P 1.00000 0.73581 0.54572 1.00000
  P7 P 0.00000 0.93168 0.41973 1.00000
  P8 P 1.00000 0.06832 0.58027 1.00000
  P9 P 0.00000 0.43152 0.08022 1.00000
  P10 P 1.00000 0.56848 0.91978 1.00000
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