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Nd2SmPb2

Alexandria ALEX

Alex-ID: agm005880552 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd2SmPb2
Alex-ID
agm005880552
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
319.51
ų
Cell a
5.2598
Å
Cell b
5.2598
Å
Cell c
13.3356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmPb2
Nd
4.00 · 40.0%
Sm
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3685
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-45.2917
eV
Raw total energy
-45.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3887
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_107_spg194

Decomposition

Nd4Pb3 Sm5Pb3 Nd3Sm2Pb3

Computed at

2023-08-05 18:37:29.473059

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: agm005880552).

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 agm005880552
data_agm005880552
_cell_length_a     5.25984
_cell_length_b     5.25984
_cell_length_c     13.33561
_cell_angle_alpha  89.99979
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00000
_cell_volume       319.51312
_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 0.66667 0.33333 0.75000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.33333 0.66667 0.25000 1.00000
  Sm1 Sm 0.00000 0.00000 0.25000 1.00000
  Sm2 Sm 0.00000 0.00000 0.75000 1.00000
  Pb1 Pb 0.33333 0.66667 0.62320 1.00000
  Pb2 Pb 0.66667 0.33333 0.12320 1.00000
  Pb3 Pb 0.66667 0.33333 0.37680 1.00000
  Pb4 Pb 0.33333 0.66667 0.87680 1.00000
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