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Sm12Er7Pb

Alexandria ALEX

Alex-ID: agm005809215 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sm12Er7Pb
Alex-ID
agm005809215
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
655.20
ų
Cell a
8.6861
Å
Cell b
8.6861
Å
Cell c
8.6861
Å
α angle
89.26
°
β angle
89.26
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Er7Pb
Sm
12.00 · 60.0%
Er
7.00 · 35.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
0.1454
eV/atom
Corrected total energy
-89.4232
eV
Raw total energy
-89.4231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4584
Total magnetisation
0.9335
μB

Additional Information

Prototype ID

AB7C12_23_spg148

Decomposition

SmEr2 Sm5Pb3 Sm

Computed at

2023-07-16 14:28:30.312970

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: agm005809215).

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 agm005809215
data_agm005809215
_cell_length_a     8.68614
_cell_length_b     8.68614
_cell_length_c     8.68614
_cell_angle_alpha  89.26035
_cell_angle_beta   89.26034
_cell_angle_gamma  89.26034
_cell_volume       655.19811
_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 0.87071 0.26776 0.73842 1.00000
  Sm2 Sm 0.73224 0.26158 0.12929 1.00000
  Sm3 Sm 0.61841 0.14445 0.49737 1.00000
  Sm4 Sm 0.85555 0.50263 0.38159 1.00000
  Sm5 Sm 0.26158 0.12929 0.73224 1.00000
  Sm6 Sm 0.50263 0.38159 0.85555 1.00000
  Sm7 Sm 0.49737 0.61841 0.14445 1.00000
  Sm8 Sm 0.73842 0.87071 0.26776 1.00000
  Sm9 Sm 0.14445 0.49737 0.61841 1.00000
  Sm10 Sm 0.38159 0.85555 0.50263 1.00000
  Sm11 Sm 0.26776 0.73842 0.87071 1.00000
  Sm12 Sm 0.12929 0.73224 0.26158 1.00000
  Er1 Er 0.85267 0.61962 0.94266 1.00000
  Er2 Er 0.38038 0.05734 0.14733 1.00000
  Er3 Er 0.05734 0.14733 0.38038 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Er5 Er 0.94266 0.85267 0.61962 1.00000
  Er6 Er 0.61962 0.94266 0.85267 1.00000
  Er7 Er 0.14733 0.38038 0.05734 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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