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Sm4ErPb5

Alexandria ALEX

Alex-ID: agm003661035 · Space group: I4/m (#87)

Basic Information

Formula
Sm4ErPb5
Alex-ID
agm003661035
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
323.93
ų
Cell a
6.3726
Å
Cell b
7.8092
Å
Cell c
7.8092
Å
α angle
80.42
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ErPb5
Sm
4.00 · 40.0%
Er
1.00 · 10.0%
Pb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-45.6958
eV
Raw total energy
-45.6958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Sm2Er3Pb4 SmPb2 SmPb

Computed at

2022-04-08 02:52:53.564765

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: agm003661035).

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 agm003661035
data_agm003661035
_cell_length_a     6.37262
_cell_length_b     7.80924
_cell_length_c     7.80924
_cell_angle_alpha  80.41685
_cell_angle_beta   65.91960
_cell_angle_gamma  65.91960
_cell_volume       323.93032
_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 0.40309 0.39842 0.79654 1.00000
  Sm2 Sm 0.80151 0.79654 0.60158 1.00000
  Sm3 Sm 0.19963 0.20346 0.39842 1.00000
  Sm4 Sm 0.59805 0.60158 0.20346 1.00000
  Er1 Er 0.00282 0.00000 0.00000 1.00000
  Pb1 Pb 0.90021 0.39589 0.80469 1.00000
  Pb2 Pb 0.29610 0.80469 0.60411 1.00000
  Pb3 Pb 0.70490 0.19531 0.39589 1.00000
  Pb4 Pb 0.10079 0.60411 0.19531 1.00000
  Pb5 Pb 0.50321 1.00000 1.00000 1.00000
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