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Nd3ScPb2

Alexandria ALEX

Alex-ID: agm005890584 · Space group: P-4m2 (#115)

Basic Information

Formula
Nd3ScPb2
Alex-ID
agm005890584
Elements
3
Sites
6
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
186.78
ų
Cell a
4.6296
Å
Cell b
4.6296
Å
Cell c
8.7145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ScPb2
Nd
3.00 · 50.0%
Sc
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.4256
eV/atom
Corrected total energy
-30.6191
eV
Raw total energy
-30.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
8.3670
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_2028_spg6

Decomposition

NdScPb Nd5Pb3 Nd

Computed at

2023-08-24 19:58:40.227683

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: agm005890584).

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 agm005890584
data_agm005890584
_cell_length_a     4.62958
_cell_length_b     4.62958
_cell_length_c     8.71449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.77787
_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 0.50000 0.00000 0.34442 1.00000
  Nd2 Nd 0.00000 0.50000 0.65558 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.72484 1.00000
  Pb2 Pb 0.00000 0.50000 0.27516 1.00000
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