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Sc10Pb6Se

Alexandria ALEX

Alex-ID: agm023916152 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Sc10Pb6Se
Alex-ID
agm023916152
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
403.12
ų
Cell a
8.6561
Å
Cell b
8.6561
Å
Cell c
6.2125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc10Pb6Se
Sc
10.00 · 58.8%
Pb
6.00 · 35.3%
Se
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6418
eV/atom
Corrected total energy
-99.9658
eV
Raw total energy
-99.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3986
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C10_28_spg162

Decomposition

Sc10Pb6Se

Computed at

2024-12-04 10:31:21

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: agm023916152).

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 agm023916152
data_agm023916152
_cell_length_a     8.65607
_cell_length_b     8.65607
_cell_length_c     6.21252
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       403.12488
_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 0.00000 0.24659 0.24071 1.00000
  Sc2 Sc 0.75341 0.75341 0.24071 1.00000
  Sc3 Sc 0.24659 0.00000 0.24071 1.00000
  Sc4 Sc 0.00000 0.75341 0.75929 1.00000
  Sc5 Sc 0.24659 0.24659 0.75929 1.00000
  Sc6 Sc 0.75341 0.00000 0.75929 1.00000
  Sc7 Sc 0.66667 0.33333 0.50000 1.00000
  Sc8 Sc 0.33333 0.66667 0.50000 1.00000
  Sc9 Sc 0.33333 0.66667 0.00000 1.00000
  Sc10 Sc 0.66667 0.33333 0.00000 1.00000
  Pb1 Pb 0.00000 0.60650 0.24867 1.00000
  Pb2 Pb 0.39350 0.39350 0.24867 1.00000
  Pb3 Pb 0.60650 0.00000 0.24867 1.00000
  Pb4 Pb 0.00000 0.39350 0.75133 1.00000
  Pb5 Pb 0.60650 0.60650 0.75133 1.00000
  Pb6 Pb 0.39350 0.00000 0.75133 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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