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PmSm5Pb6

Alexandria ALEX

Alex-ID: agm006134497 · Space group: Cmmm (#65)

Basic Information

Formula
PmSm5Pb6
Alex-ID
agm006134497
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
352.47
ų
Cell a
5.0204
Å
Cell b
9.1414
Å
Cell c
8.0564
Å
α angle
90.00
°
β angle
72.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm5Pb6
Pb
6.00 · 50.0%
Sm
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.4977
eV/atom
Corrected total energy
-56.5911
eV
Raw total energy
-56.5911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.1475
Total magnetisation
-0.0071
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmSmPb2 SmPb

Computed at

2023-09-03 14:10:56.638281

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: agm006134497).

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 agm006134497
data_agm006134497
_cell_length_a     5.02038
_cell_length_b     9.14137
_cell_length_c     8.05636
_cell_angle_alpha  89.99944
_cell_angle_beta   72.42359
_cell_angle_gamma  89.99715
_cell_volume       352.47029
_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 0.83314 0.74968 0.33369 1.00000
  Pb2 Pb 0.83312 0.25032 0.33368 1.00000
  Pb3 Pb 0.50000 0.25042 0.00001 1.00000
  Pb4 Pb 0.50000 0.74958 0.99999 1.00000
  Pb5 Pb 0.16688 0.74968 0.66632 1.00000
  Pb6 Pb 0.16686 0.25032 0.66631 1.00000
  Sm1 Sm 0.66673 0.49999 0.66659 1.00000
  Sm2 Sm 0.33313 0.99999 0.33378 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66687 0.00001 0.66622 1.00000
  Sm5 Sm 0.33327 0.50001 0.33341 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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