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NdSm2Pb

Alexandria ALEX

Alex-ID: agm005649528 · Space group: Cmcm (#63)

Basic Information

Formula
NdSm2Pb
Alex-ID
agm005649528
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
262.97
ų
Cell a
4.7236
Å
Cell b
4.7792
Å
Cell c
11.8895
Å
α angle
101.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2Pb
Nd
2.00 · 25.0%
Sm
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.2857
eV/atom
Corrected total energy
-38.1412
eV
Raw total energy
-38.1411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
10.3500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6541_spg6

Decomposition

NdSm5 Sm5Pb3 Nd3Sm2Pb3

Computed at

2023-07-12 07:55:07.762164

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: agm005649528).

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 agm005649528
data_agm005649528
_cell_length_a     4.72361
_cell_length_b     4.77921
_cell_length_c     11.88950
_cell_angle_alpha  101.54780
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       262.97362
_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 0.25000 0.30737 0.61405 1.00000
  Nd2 Nd 0.75000 0.69263 0.38595 1.00000
  Sm1 Sm 0.75000 0.43740 0.87407 1.00000
  Sm2 Sm 0.25000 0.56260 0.12593 1.00000
  Sm3 Sm 0.25000 0.93975 0.87883 1.00000
  Sm4 Sm 0.75000 0.06025 0.12117 1.00000
  Pb1 Pb 0.75000 0.83314 0.66532 1.00000
  Pb2 Pb 0.25000 0.16686 0.33468 1.00000
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