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Nd12Sm7Pb

Alexandria ALEX

Alex-ID: agm005809136 · Space group: R-3m (#166)

Basic Information

Formula
Nd12Sm7Pb
Alex-ID
agm005809136
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
704.40
ų
Cell a
9.2557
Å
Cell b
9.2557
Å
Cell c
9.2557
Å
α angle
72.79
°
β angle
72.79
°
γ angle
72.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Sm7Pb
Nd
12.00 · 60.0%
Sm
7.00 · 35.0%
Pb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.1285
eV/atom
Corrected total energy
-91.4723
eV
Raw total energy
-91.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5836
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB7C12_107_spg166

Decomposition

Nd3Sm5 Nd3Sm2Pb3 Nd

Computed at

2023-07-16 05:49:27.143325

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: agm005809136).

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 agm005809136
data_agm005809136
_cell_length_a     9.25568
_cell_length_b     9.25568
_cell_length_c     9.25568
_cell_angle_alpha  72.79100
_cell_angle_beta   72.79100
_cell_angle_gamma  72.79099
_cell_volume       704.39833
_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 0.76472 0.13222 0.76470 1.00000
  Nd2 Nd 0.86778 0.23530 0.23528 1.00000
  Nd3 Nd 0.52376 0.15975 0.52374 1.00000
  Nd4 Nd 0.84025 0.47626 0.47624 1.00000
  Nd5 Nd 0.23530 0.23528 0.86778 1.00000
  Nd6 Nd 0.47626 0.47624 0.84025 1.00000
  Nd7 Nd 0.52374 0.52376 0.15975 1.00000
  Nd8 Nd 0.76470 0.76472 0.13222 1.00000
  Nd9 Nd 0.15975 0.52374 0.52376 1.00000
  Nd10 Nd 0.47624 0.84025 0.47626 1.00000
  Nd11 Nd 0.13222 0.76470 0.76472 1.00000
  Nd12 Nd 0.23528 0.86778 0.23530 1.00000
  Sm1 Sm 0.85309 0.49539 0.85311 1.00000
  Sm2 Sm 0.50461 0.14689 0.14691 1.00000
  Sm3 Sm 0.14689 0.14691 0.50461 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Sm5 Sm 0.85311 0.85309 0.49539 1.00000
  Sm6 Sm 0.49539 0.85311 0.85309 1.00000
  Sm7 Sm 0.14691 0.50461 0.14689 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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