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Sr5SmPb6

Alexandria ALEX

Alex-ID: agm006136019 · Space group: C2/m (#12)

Basic Information

Formula
Sr5SmPb6
Alex-ID
agm006136019
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.71
ų
Cell a
6.0408
Å
Cell b
7.5924
Å
Cell c
9.7248
Å
α angle
67.03
°
β angle
82.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5SmPb6
Pb
6.00 · 50.0%
Sr
5.00 · 41.7%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.5156
eV/atom
Corrected total energy
-41.6085
eV
Raw total energy
-41.6085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_71_spg12

Decomposition

SmPb SrPb

Computed at

2023-09-09 00:00:31.027896

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: agm006136019).

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 agm006136019
data_agm006136019
_cell_length_a     6.04083
_cell_length_b     7.59236
_cell_length_c     9.72483
_cell_angle_alpha  67.03043
_cell_angle_beta   82.68445
_cell_angle_gamma  89.99299
_cell_volume       406.71399
_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 0.81124 0.61172 0.31277 1.00000
  Pb2 Pb 0.81120 0.07601 0.31268 1.00000
  Pb3 Pb 0.50002 0.77610 0.99998 1.00000
  Pb4 Pb 0.49998 0.22390 0.00002 1.00000
  Pb5 Pb 0.18880 0.92399 0.68732 1.00000
  Pb6 Pb 0.18876 0.38828 0.68723 1.00000
  Sr1 Sr 0.69915 0.17841 0.64220 1.00000
  Sr2 Sr 0.31965 0.33494 0.33132 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.68035 0.66506 0.66868 1.00000
  Sr5 Sr 0.30085 0.82159 0.35780 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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