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HEAS Data Platform · Materials Science Database

Ni7As4Pb3

Alexandria ALEX

Alex-ID: agm008538201 · Space group: C2/m (#12)

Basic Information

Formula
Ni7As4Pb3
Alex-ID
agm008538201
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.37
ų
Cell a
7.7144
Å
Cell b
7.7144
Å
Cell c
10.7191
Å
α angle
51.55
°
β angle
51.55
°
γ angle
30.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7As4Pb3
Ni
7.00 · 50.0%
As
4.00 · 28.6%
Pb
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.0879
eV/atom
Corrected total energy
-71.4414
eV
Raw total energy
-71.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0731
eV
DOS at Fermi level
7.6856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_32_spg12

Decomposition

Ni5As2 Ni11As8 Pb

Computed at

2024-05-30 14:17:40.529229

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: agm008538201).

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 agm008538201
data_agm008538201
_cell_length_a     7.71440
_cell_length_b     7.71440
_cell_length_c     10.71907
_cell_angle_alpha  51.54573
_cell_angle_beta   51.54573
_cell_angle_gamma  30.04436
_cell_volume       244.36554
_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 0.69361 0.69361 0.08224 1.00000
  Ni2 Ni 0.50814 0.50814 0.84350 1.00000
  Ni3 Ni 0.13150 0.13150 0.67025 1.00000
  Ni4 Ni 0.30639 0.30639 0.91776 1.00000
  Ni5 Ni 0.86850 0.86850 0.32975 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.49186 0.49186 0.15650 1.00000
  As1 As 0.34271 0.34271 0.46736 1.00000
  As2 As 0.65729 0.65729 0.53264 1.00000
  As3 As 0.09206 0.09206 0.12610 1.00000
  As4 As 0.90794 0.90794 0.87390 1.00000
  Pb1 Pb 0.70485 0.70485 0.80416 1.00000
  Pb2 Pb 0.29515 0.29515 0.19584 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
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