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HEAS Data Platform · Materials Science Database

Sc10NiPb7

Alexandria ALEX

Alex-ID: agm008293796 · Space group: P-31m (#162)

Basic Information

Formula
Sc10NiPb7
Alex-ID
agm008293796
Elements
3
Sites
18
Space group
P-31m (#162)
Crystal system
trigonal
Volume
425.89
ų
Cell a
8.8236
Å
Cell b
8.8236
Å
Cell c
6.3165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc10NiPb7
Sc
10.00 · 55.6%
Ni
1.00 · 5.6%
Pb
7.00 · 38.9%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.4281
eV/atom
Corrected total energy
-102.7640
eV
Raw total energy
-102.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.1679
Total magnetisation
0.0170
μB

Additional Information

Prototype ID

AB7C10_12_spg162

Decomposition

Sc6Pb5 Sc5NiPb3 Sc5Pb3

Computed at

2024-05-05 11:01:22.977044

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: agm008293796).

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 agm008293796
data_agm008293796
_cell_length_a     8.82357
_cell_length_b     8.82357
_cell_length_c     6.31648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       425.88662
_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 0.66667 0.33333 0.50000 1.00000
  Sc2 Sc 0.33333 0.66667 0.50000 1.00000
  Sc3 Sc 0.33333 0.66667 0.00000 1.00000
  Sc4 Sc 0.66667 0.33333 0.00000 1.00000
  Sc5 Sc 0.25888 0.25888 0.72182 1.00000
  Sc6 Sc 0.00000 0.74112 0.72182 1.00000
  Sc7 Sc 0.74112 0.00000 0.72182 1.00000
  Sc8 Sc 0.74112 0.74112 0.27818 1.00000
  Sc9 Sc 0.00000 0.25888 0.27818 1.00000
  Sc10 Sc 0.25888 0.00000 0.27818 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.60846 0.60846 0.75213 1.00000
  Pb2 Pb 0.00000 0.39154 0.75213 1.00000
  Pb3 Pb 0.39154 0.00000 0.75213 1.00000
  Pb4 Pb 0.39154 0.39154 0.24787 1.00000
  Pb5 Pb 0.00000 0.60846 0.24787 1.00000
  Pb6 Pb 0.60846 0.00000 0.24787 1.00000
  Pb7 Pb 0.00000 0.00000 0.00000 1.00000
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