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Sm4Pb2Se

Alexandria ALEX

Alex-ID: agm003447368 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm4Pb2Se
Alex-ID
agm003447368
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
435.32
ų
Cell a
6.9169
Å
Cell b
6.7843
Å
Cell c
9.8751
Å
α angle
90.00
°
β angle
110.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Pb2Se
Sm
8.00 · 57.1%
Pb
4.00 · 28.6%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2480
eV/atom
Formation energy
-0.7029
eV/atom
Corrected total energy
-69.4439
eV
Raw total energy
-69.4439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
11.7347
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1118_spg11

Decomposition

Sm10Pb6Se SmSe

Computed at

2022-02-19 19:55:05.721742

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: agm003447368).

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 agm003447368
data_agm003447368
_cell_length_a     6.91690
_cell_length_b     6.78433
_cell_length_c     9.87509
_cell_angle_alpha  90.00000
_cell_angle_beta   110.04788
_cell_angle_gamma  90.00000
_cell_volume       435.32414
_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 0.50849 0.49745 0.25401 1.00000
  Sm2 Sm 0.06657 0.75000 0.86143 1.00000
  Sm3 Sm 0.93343 0.25000 0.13857 1.00000
  Sm4 Sm 0.50849 0.00255 0.25401 1.00000
  Sm5 Sm 0.92342 0.25000 0.57349 1.00000
  Sm6 Sm 0.49151 0.99745 0.74599 1.00000
  Sm7 Sm 0.49151 0.50255 0.74599 1.00000
  Sm8 Sm 0.07658 0.75000 0.42651 1.00000
  Pb1 Pb 0.68090 0.75000 0.04263 1.00000
  Pb2 Pb 0.31910 0.25000 0.95737 1.00000
  Pb3 Pb 0.29779 0.25000 0.45032 1.00000
  Pb4 Pb 0.70221 0.75000 0.54968 1.00000
  Se1 Se 0.15210 0.75000 0.16184 1.00000
  Se2 Se 0.84790 0.25000 0.83816 1.00000
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