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SmScPb

Alexandria ALEX

Alex-ID: agm070142904 · Space group: I4/mmm (#139)

Basic Information

Formula
SmScPb
Alex-ID
agm070142904
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.74
ų
Cell a
8.8948
Å
Cell b
8.8948
Å
Cell c
8.8948
Å
α angle
150.45
°
β angle
150.45
°
γ angle
42.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmScPb
Sm
2.00 · 33.3%
Sc
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4747
eV/atom
Corrected total energy
-32.3750
eV
Raw total energy
-32.3750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1468
Total magnetisation
1.2464
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

SmScPb

Computed at

2025-01-01 05:41:24

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: agm070142904).

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 agm070142904
data_agm070142904
_cell_length_a     8.89483
_cell_length_b     8.89483
_cell_length_c     8.89483
_cell_angle_alpha  150.45140
_cell_angle_beta   150.45140
_cell_angle_gamma  42.27920
_cell_volume       170.74150
_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
  Sm1 Sm 0.17266 0.17266 0.00000 1.00000
  Sm2 Sm 0.82734 0.82734 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.37024 0.37024 0.00000 1.00000
  Pb2 Pb 0.62976 0.62976 0.00000 1.00000
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