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Nd3In2Pb3

Alexandria ALEX

Alex-ID: agm009646172 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nd3In2Pb3
Alex-ID
agm009646172
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
233.44
ų
Cell a
4.8150
Å
Cell b
4.8102
Å
Cell c
10.0789
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In2Pb3
Nd
3.00 · 37.5%
In
2.00 · 25.0%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.4402
eV/atom
Corrected total energy
-34.5026
eV
Raw total energy
-34.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Nd2InPb3 NdIn3 NdPb

Computed at

2024-05-04 05:48:26.320446

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: agm009646172).

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 agm009646172
data_agm009646172
_cell_length_a     4.81495
_cell_length_b     4.81019
_cell_length_c     10.07887
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.43515
_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 0.50000 0.72543 1.00000
  Nd2 Nd 0.50000 0.50000 0.27457 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.76087 1.00000
  In2 In 0.00000 0.00000 0.23913 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.00000 0.50000 0.50000 1.00000
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