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Nd3(SmPb2)2

Alexandria ALEX

Alex-ID: agm005685290 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(SmPb2)2
Alex-ID
agm005685290
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.04
ų
Cell a
5.0876
Å
Cell b
6.9104
Å
Cell c
8.8620
Å
α angle
103.81
°
β angle
106.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SmPb2)2
Nd
3.00 · 33.3%
Sm
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.4817
eV/atom
Corrected total energy
-42.9327
eV
Raw total energy
-42.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

Nd5Pb4 Nd2Sm3Pb4

Computed at

2023-06-27 12:07:25.738964

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: agm005685290).

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 agm005685290
data_agm005685290
_cell_length_a     5.08761
_cell_length_b     6.91037
_cell_length_c     8.86203
_cell_angle_alpha  103.81091
_cell_angle_beta   106.68116
_cell_angle_gamma  90.00005
_cell_volume       289.03704
_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
  Nd1 Nd 0.11452 0.57741 0.22905 1.00000
  Nd2 Nd 0.88548 0.42259 0.77095 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66609 0.08149 0.33217 1.00000
  Sm2 Sm 0.33391 0.91851 0.66783 1.00000
  Pb1 Pb 0.49422 0.71571 0.98845 1.00000
  Pb2 Pb 0.25096 0.30260 0.50192 1.00000
  Pb3 Pb 0.50578 0.28429 0.01155 1.00000
  Pb4 Pb 0.74904 0.69740 0.49808 1.00000
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