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Sm3Er3RePb2

Alexandria ALEX

Alex-ID: agm034237144 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Er3RePb2
Alex-ID
agm034237144
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
258.33
ų
Cell a
8.1685
Å
Cell b
8.1685
Å
Cell c
4.4706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Er3RePb2
Sm
3.00 · 33.3%
Er
3.00 · 33.3%
Re
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3472
eV/atom
Corrected total energy
-50.8489
eV
Raw total energy
-50.8489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9381
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sm2Er7 Sm3Er2Pb3 Sm5Pb3 ErRe2

Computed at

2025-02-28 19:52:58

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: agm034237144).

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 agm034237144
data_agm034237144
_cell_length_a     8.16845
_cell_length_b     8.16845
_cell_length_c     4.47058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.32965
_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 0.39592 0.39592 0.00000 1.00000
  Sm2 Sm 0.60408 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.60408 0.00000 1.00000
  Er1 Er 0.00000 0.23589 0.50000 1.00000
  Er2 Er 0.23589 0.00000 0.50000 1.00000
  Er3 Er 0.76411 0.76411 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.50000 1.00000
  Pb2 Pb 0.33333 0.66667 0.50000 1.00000
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