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Sm2ErPb2

Alexandria ALEX

Alex-ID: agm003398024 · Space group: Ibam (#72)

Basic Information

Formula
Sm2ErPb2
Alex-ID
agm003398024
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
337.72
ų
Cell a
6.5567
Å
Cell b
8.3709
Å
Cell c
8.1318
Å
α angle
120.98
°
β angle
113.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ErPb2
Sm
4.00 · 40.0%
Er
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-46.0131
eV
Raw total energy
-46.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.3321
Total magnetisation
2.0450
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

Sm3Er2Pb3 Sm2Er3Pb4 Sm4Pb3

Computed at

2022-02-11 23:51:49.359515

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: agm003398024).

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 agm003398024
data_agm003398024
_cell_length_a     6.55671
_cell_length_b     8.37090
_cell_length_c     8.13185
_cell_angle_alpha  120.97728
_cell_angle_beta   113.77526
_cell_angle_gamma  90.00000
_cell_volume       337.71963
_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 0.85384 0.70528 0.70768 1.00000
  Sm2 Sm 0.14616 0.29472 0.29232 1.00000
  Sm3 Sm 0.64616 0.99760 0.29232 1.00000
  Sm4 Sm 0.35384 0.00240 0.70768 1.00000
  Er1 Er 0.75000 0.50000 0.00000 1.00000
  Er2 Er 0.25000 0.50000 0.00000 1.00000
  Pb1 Pb 0.38637 0.65775 0.77273 1.00000
  Pb2 Pb 0.61363 0.34225 0.22727 1.00000
  Pb3 Pb 0.11363 0.88502 0.22727 1.00000
  Pb4 Pb 0.88637 0.11498 0.77273 1.00000
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