Navigation

HEAS Data Platform · Materials Science Database

Cs5(NiPb)3

Alexandria ALEX

Alex-ID: agm008298001 · Space group: P-62m (#189)

Basic Information

Formula
Cs5(NiPb)3
Alex-ID
agm008298001
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
518.04
ų
Cell a
10.9721
Å
Cell b
10.9721
Å
Cell c
4.9689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(NiPb)3
Cs
5.00 · 45.5%
Ni
3.00 · 27.3%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3540
eV/atom
Formation energy
0.2154
eV/atom
Corrected total energy
-30.3898
eV
Raw total energy
-30.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_65_spg189

Decomposition

Cs Ni CsPb

Computed at

2024-05-30 10:26:59.984459

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: agm008298001).

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 agm008298001
data_agm008298001
_cell_length_a     10.97206
_cell_length_b     10.97206
_cell_length_c     4.96885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       518.03959
_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
  Cs1 Cs 0.33333 0.66667 0.50000 1.00000
  Cs2 Cs 0.66667 0.33333 0.50000 1.00000
  Cs3 Cs 0.73857 0.00000 0.50000 1.00000
  Cs4 Cs 0.26143 0.26143 0.50000 1.00000
  Cs5 Cs 0.00000 0.73857 0.50000 1.00000
  Ni1 Ni 0.36659 0.00000 0.50000 1.00000
  Ni2 Ni 0.63341 0.63341 0.50000 1.00000
  Ni3 Ni 0.00000 0.36659 0.50000 1.00000
  Pb1 Pb 0.36762 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.36762 0.00000 1.00000
  Pb3 Pb 0.63238 0.63238 0.00000 1.00000
Get direct link