Navigation

HEAS Data Platform · Materials Science Database

Ni2(AsPb)3

Alexandria ALEX

Alex-ID: agm010030767 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ni2(AsPb)3
Alex-ID
agm010030767
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
352.64
ų
Cell a
6.2606
Å
Cell b
6.2606
Å
Cell c
15.3893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(AsPb)3
Ni
4.00 · 25.0%
As
6.00 · 37.5%
Pb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.0483
eV/atom
Corrected total energy
-74.0558
eV
Raw total energy
-74.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

NiAs2 Ni11As8 Pb

Computed at

2024-03-31 10:01:52

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: agm010030767).

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 agm010030767
data_agm010030767
_cell_length_a     6.26063
_cell_length_b     6.26063
_cell_length_c     15.38934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.22335
_cell_volume       352.64290
_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
  Ni1 Ni 0.26600 0.73400 0.39397 1.00000
  Ni2 Ni 0.73400 0.26600 0.89397 1.00000
  Ni3 Ni 0.26600 0.73400 0.10603 1.00000
  Ni4 Ni 0.73400 0.26600 0.60603 1.00000
  As1 As 0.32681 0.67319 0.95804 1.00000
  As2 As 0.67319 0.32681 0.45804 1.00000
  As3 As 0.32681 0.67319 0.54196 1.00000
  As4 As 0.67319 0.32681 0.04196 1.00000
  As5 As 0.65678 0.34322 0.75000 1.00000
  As6 As 0.34322 0.65678 0.25000 1.00000
  Pb1 Pb 0.04757 0.95243 0.88772 1.00000
  Pb2 Pb 0.95243 0.04757 0.38772 1.00000
  Pb3 Pb 0.04757 0.95243 0.61228 1.00000
  Pb4 Pb 0.95243 0.04757 0.11228 1.00000
  Pb5 Pb 0.34792 0.65208 0.75000 1.00000
  Pb6 Pb 0.65208 0.34792 0.25000 1.00000
Get direct link