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Sc(AgPb)2

Alexandria ALEX

Alex-ID: agm003015035 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc(AgPb)2
Alex-ID
agm003015035
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
240.25
ų
Cell a
7.7876
Å
Cell b
7.7876
Å
Cell c
3.9614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(AgPb)2
Pb
4.00 · 40.0%
Sc
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-38.8206
eV
Raw total energy
-38.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
7.8610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ScAg2 Pb

Computed at

2017-04-09 08:53:35

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: agm003015035).

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 agm003015035
data_agm003015035
_cell_length_a     7.78755
_cell_length_b     7.78755
_cell_length_c     3.96145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.24586
_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
  Pb1 Pb 0.17954 0.67954 0.50000 1.00000
  Pb2 Pb 0.67954 0.82046 0.50000 1.00000
  Pb3 Pb 0.82046 0.32046 0.50000 1.00000
  Pb4 Pb 0.32046 0.17954 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.37471 0.87471 0.00000 1.00000
  Ag2 Ag 0.87471 0.62529 0.00000 1.00000
  Ag3 Ag 0.62529 0.12529 0.00000 1.00000
  Ag4 Ag 0.12529 0.37471 0.00000 1.00000
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