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Sm9Gd2Pb

Alexandria ALEX

Alex-ID: agm101709109 · Space group: P6/mmm (#191)

Basic Information

Formula
Sm9Gd2Pb
Alex-ID
agm101709109
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
391.70
ų
Cell a
11.3491
Å
Cell b
11.3491
Å
Cell c
3.5116
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm9Gd2Pb
Sm
9.00 · 75.0%
Gd
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-74.4294
eV
Raw total energy
-74.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.1260
Total magnetisation
14.6762
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Sm5Pb3 Sm Gd

Computed at

2025-05-21 07:34:07

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: agm101709109).

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 agm101709109
data_agm101709109
_cell_length_a     11.34908
_cell_length_b     11.34908
_cell_length_c     3.51159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00098
_cell_volume       391.69808
_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 0.17075 0.82925 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.17065 0.34134 0.50000 1.00000
  Sm5 Sm 0.82925 0.17075 0.50000 1.00000
  Sm6 Sm 0.34134 0.17065 0.50000 1.00000
  Sm7 Sm 0.82935 0.65866 0.50000 1.00000
  Sm8 Sm 0.50000 0.00000 0.00000 1.00000
  Sm9 Sm 0.65866 0.82935 0.50000 1.00000
  Gd1 Gd 0.33339 0.66661 0.00000 1.00000
  Gd2 Gd 0.66661 0.33339 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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