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NdPtPb

Alexandria ALEX

Alex-ID: agm005673462 · Space group: Pmma (#51)

Basic Information

Formula
NdPtPb
Alex-ID
agm005673462
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
449.38
ų
Cell a
3.9744
Å
Cell b
7.9503
Å
Cell c
14.2220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPtPb
Nd
6.00 · 33.3%
Pt
6.00 · 33.3%
Pb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.7965
eV/atom
Corrected total energy
-101.7495
eV
Raw total energy
-101.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8718_spg51

Decomposition

NdPtPb

Computed at

2023-06-17 22:22:14.403932

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: agm005673462).

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 agm005673462
data_agm005673462
_cell_length_a     3.97438
_cell_length_b     7.95027
_cell_length_c     14.22203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.37954
_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 0.00000 0.21908 0.94861 1.00000
  Nd2 Nd 0.00000 0.78092 0.05139 1.00000
  Nd3 Nd 0.00000 0.21908 0.55139 1.00000
  Nd4 Nd 0.00000 0.78092 0.44861 1.00000
  Nd5 Nd 0.00000 0.16718 0.25000 1.00000
  Nd6 Nd 0.00000 0.83282 0.75000 1.00000
  Pt1 Pt 0.50000 0.07297 0.09192 1.00000
  Pt2 Pt 0.50000 0.92703 0.90808 1.00000
  Pt3 Pt 0.50000 0.07297 0.40808 1.00000
  Pt4 Pt 0.50000 0.92703 0.59192 1.00000
  Pt5 Pt 0.00000 0.56645 0.25000 1.00000
  Pt6 Pt 0.00000 0.43355 0.75000 1.00000
  Pb1 Pb 0.50000 0.44026 0.11774 1.00000
  Pb2 Pb 0.50000 0.55974 0.88226 1.00000
  Pb3 Pb 0.50000 0.44026 0.38226 1.00000
  Pb4 Pb 0.50000 0.55974 0.61774 1.00000
  Pb5 Pb 0.50000 0.82796 0.25000 1.00000
  Pb6 Pb 0.50000 0.17204 0.75000 1.00000
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