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YSc3Pb2

Alexandria ALEX

Alex-ID: agm071843626 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
YSc3Pb2
Alex-ID
agm071843626
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
166.79
ų
Cell a
6.5089
Å
Cell b
6.5089
Å
Cell c
4.5460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSc3Pb2
Y
1.00 · 16.7%
Sc
3.00 · 50.0%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2301
eV/atom
Formation energy
-0.2277
eV/atom
Corrected total energy
-34.2406
eV
Raw total energy
-34.2406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Y3Sc2Pb3 Sc5Pb3 Sc

Computed at

2025-04-13 19:48:50

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: agm071843626).

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 agm071843626
data_agm071843626
_cell_length_a     6.50889
_cell_length_b     6.50889
_cell_length_c     4.54596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       166.79020
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.66667 0.33333 0.00000 1.00000
  Pb2 Pb 0.33333 0.66667 0.00000 1.00000
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