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HEAS Data Platform · Materials Science Database

Sc(NiPb2)4

Alexandria ALEX

Alex-ID: agm098090547 · Space group: Cm (#8)

Basic Information

Formula
Sc(NiPb2)4
Alex-ID
agm098090547
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
308.16
ų
Cell a
3.5230
Å
Cell b
9.3332
Å
Cell c
10.2421
Å
α angle
69.12
°
β angle
90.11
°
γ angle
100.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(NiPb2)4
Sc
1.00 · 7.7%
Ni
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-58.4023
eV
Raw total energy
-58.4023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_830_spg1

Decomposition

Sc2Ni7 Pb Ni

Computed at

2025-06-22 13:40:18

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: agm098090547).

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 agm098090547
data_agm098090547
_cell_length_a     3.52305
_cell_length_b     9.33319
_cell_length_c     10.24211
_cell_angle_alpha  69.11830
_cell_angle_beta   90.11103
_cell_angle_gamma  100.92239
_cell_volume       308.16274
_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
  Sc1 Sc 0.67141 0.95488 0.96372 1.00000
  Ni1 Ni 0.08673 0.78928 0.88320 1.00000
  Ni2 Ni 0.93974 0.49449 0.90935 1.00000
  Ni3 Ni 0.99408 0.60370 0.51976 1.00000
  Ni4 Ni 0.13393 0.88238 0.49867 1.00000
  Pb1 Pb 0.74764 0.11245 0.35181 1.00000
  Pb2 Pb 0.48446 0.58292 0.07304 1.00000
  Pb3 Pb 0.53725 0.68919 0.69842 1.00000
  Pb4 Pb 0.85649 0.32677 0.73183 1.00000
  Pb5 Pb 0.10073 0.82400 0.25834 1.00000
  Pb6 Pb 0.41428 0.44589 0.41577 1.00000
  Pb7 Pb 0.31318 0.23913 0.03087 1.00000
  Pb8 Pb 0.22009 0.05492 0.66522 1.00000
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