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Sm3ScPb3

Alexandria ALEX

Alex-ID: agm003545495 · Space group: C2/m (#12)

Basic Information

Formula
Sm3ScPb3
Alex-ID
agm003545495
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
424.68
ų
Cell a
6.7588
Å
Cell b
6.7588
Å
Cell c
9.6185
Å
α angle
90.89
°
β angle
90.89
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ScPb3
Sm
6.00 · 42.9%
Sc
2.00 · 14.3%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2053
eV/atom
Formation energy
-0.3503
eV/atom
Corrected total energy
-68.1589
eV
Raw total energy
-68.1589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
16.1001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Sm3Sc2Pb3 Sm2Sc3Pb4 Sm4Pb3

Computed at

2022-04-04 08:12:29.231128

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: agm003545495).

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 agm003545495
data_agm003545495
_cell_length_a     6.75883
_cell_length_b     6.75883
_cell_length_c     9.61851
_cell_angle_alpha  90.88993
_cell_angle_beta   90.88993
_cell_angle_gamma  104.79879
_cell_volume       424.67824
_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 0.58136 0.58136 0.30591 1.00000
  Sm2 Sm 0.18452 0.81548 0.50000 1.00000
  Sm3 Sm 0.81548 0.18452 0.50000 1.00000
  Sm4 Sm 0.23428 0.76572 0.00000 1.00000
  Sm5 Sm 0.76572 0.23428 0.00000 1.00000
  Sm6 Sm 0.41864 0.41864 0.69409 1.00000
  Sc1 Sc 0.70761 0.70761 0.96534 1.00000
  Sc2 Sc 0.29239 0.29239 0.03466 1.00000
  Pb1 Pb 0.96101 0.96101 0.22775 1.00000
  Pb2 Pb 0.94155 0.52963 0.74040 1.00000
  Pb3 Pb 0.52963 0.94155 0.74040 1.00000
  Pb4 Pb 0.05845 0.47037 0.25960 1.00000
  Pb5 Pb 0.47037 0.05845 0.25960 1.00000
  Pb6 Pb 0.03899 0.03899 0.77225 1.00000
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