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NdInPb

Alexandria ALEX

Alex-ID: agm005657462 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdInPb
Alex-ID
agm005657462
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.25
ų
Cell a
6.0395
Å
Cell b
6.6578
Å
Cell c
5.3637
Å
α angle
90.00
°
β angle
124.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdInPb
Nd
2.00 · 33.3%
In
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-0.3186
eV/atom
Corrected total energy
-24.4126
eV
Raw total energy
-24.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7752_spg40

Decomposition

Nd2InPb3 NdIn3 NdPb

Computed at

2023-06-17 16:44:20.661357

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: agm005657462).

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 agm005657462
data_agm005657462
_cell_length_a     6.03950
_cell_length_b     6.65784
_cell_length_c     5.36375
_cell_angle_alpha  90.00000
_cell_angle_beta   124.26303
_cell_angle_gamma  90.00000
_cell_volume       178.24833
_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 0.67318 0.75000 0.84637 1.00000
  Nd2 Nd 0.32682 0.25000 0.15363 1.00000
  In1 In 0.31609 0.75000 0.13218 1.00000
  In2 In 0.68391 0.25000 0.86782 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
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