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Nd2SmPb3

Alexandria ALEX

Alex-ID: agm005664585 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2SmPb3
Alex-ID
agm005664585
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
358.78
ų
Cell a
5.0500
Å
Cell b
8.1185
Å
Cell c
9.2077
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmPb3
Nd
4.00 · 33.3%
Sm
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.5107
eV/atom
Corrected total energy
-56.9155
eV
Raw total energy
-56.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.4703
Total magnetisation
0.0118
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Nd2Sm3Pb4 NdPb2 NdPb

Computed at

2023-08-29 18:19:28.639011

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: agm005664585).

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 agm005664585
data_agm005664585
_cell_length_a     5.05003
_cell_length_b     8.11854
_cell_length_c     9.20770
_cell_angle_alpha  89.99726
_cell_angle_beta   89.99119
_cell_angle_gamma  71.87937
_cell_volume       358.78286
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33335 0.33330 0.50000 1.00000
  Nd4 Nd 0.66665 0.66670 0.50000 1.00000
  Sm1 Sm 0.33288 0.33423 0.00000 1.00000
  Sm2 Sm 0.66712 0.66577 0.00000 1.00000
  Pb1 Pb 0.83303 0.33443 0.75181 1.00000
  Pb2 Pb 0.49946 0.00000 0.24845 1.00000
  Pb3 Pb 0.16697 0.66557 0.24819 1.00000
  Pb4 Pb 0.83254 0.33443 0.24819 1.00000
  Pb5 Pb 0.16746 0.66557 0.75181 1.00000
  Pb6 Pb 0.50054 0.00000 0.75155 1.00000
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