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Sm6Pb2N

Alexandria ALEX

Alex-ID: agm003492003 · Space group: Immm (#71)

Basic Information

Formula
Sm6Pb2N
Alex-ID
agm003492003
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.12
ų
Cell a
5.6837
Å
Cell b
7.0403
Å
Cell c
8.2945
Å
α angle
115.11
°
β angle
110.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Pb2N
Sm
6.00 · 66.7%
Pb
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4983
eV/atom
Formation energy
-0.2107
eV/atom
Corrected total energy
-45.6063
eV
Raw total energy
-45.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.5827
Total magnetisation
0.0037
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

Sm3PbN Sm5Pb3 Sm

Computed at

2022-03-10 09:33:23.542094

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: agm003492003).

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 agm003492003
data_agm003492003
_cell_length_a     5.68373
_cell_length_b     7.04028
_cell_length_c     8.29453
_cell_angle_alpha  115.11223
_cell_angle_beta   110.06740
_cell_angle_gamma  90.00000
_cell_volume       278.11980
_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 0.12469 0.37150 0.24883 1.00000
  Sm2 Sm 0.87531 0.12267 0.75117 1.00000
  Sm3 Sm 0.87531 0.62850 0.75117 1.00000
  Sm4 Sm 0.50000 0.24812 1.00000 1.00000
  Sm5 Sm 0.12469 0.87733 0.24883 1.00000
  Sm6 Sm 0.50000 0.75188 0.00000 1.00000
  Pb1 Pb 0.68748 0.68702 0.37405 1.00000
  Pb2 Pb 0.31252 0.31298 0.62595 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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