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Nd3PtPb

Alexandria ALEX

Alex-ID: agm003716699 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3PtPb
Alex-ID
agm003716699
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.57
ų
Cell a
4.4056
Å
Cell b
8.8636
Å
Cell c
8.8677
Å
α angle
70.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3PtPb
Nd
6.00 · 60.0%
Pt
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.5836
eV/atom
Corrected total energy
-54.0625
eV
Raw total energy
-54.0625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
9.2683
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_1499_spg65

Decomposition

Nd5PtPb2 NdPt

Computed at

2022-04-16 06:14:21.220441

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: agm003716699).

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 agm003716699
data_agm003716699
_cell_length_a     4.40558
_cell_length_b     8.86364
_cell_length_c     8.86766
_cell_angle_alpha  70.08695
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99995
_cell_volume       325.57377
_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 0.86347 0.37645 0.81946 1.00000
  Nd2 Nd 0.86346 0.01180 0.67344 1.00000
  Nd3 Nd 0.86292 0.62065 0.06441 1.00000
  Nd4 Nd 0.36334 0.02861 0.08088 1.00000
  Nd5 Nd 0.86292 0.76768 0.42843 1.00000
  Nd6 Nd 0.36334 0.35965 0.41213 1.00000
  Pt1 Pt 0.36291 0.69412 0.24645 1.00000
  Pt2 Pt 0.36349 0.19408 0.74650 1.00000
  Pb1 Pb 0.36315 0.69417 0.74633 1.00000
  Pb2 Pb 0.86334 0.19431 0.24634 1.00000
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