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Nd3(AgPb2)2

Alexandria ALEX

Alex-ID: agm003339239 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(AgPb2)2
Alex-ID
agm003339239
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.58
ų
Cell a
4.8215
Å
Cell b
6.4515
Å
Cell c
9.2813
Å
α angle
107.35
°
β angle
90.00
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(AgPb2)2
Nd
3.00 · 33.3%
Ag
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.3936
eV/atom
Corrected total energy
-38.3956
eV
Raw total energy
-38.3956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

NdPb2 NdAgPb

Computed at

2022-01-26 22:10:45.369282

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: agm003339239).

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 agm003339239
data_agm003339239
_cell_length_a     4.82148
_cell_length_b     6.45147
_cell_length_c     9.28135
_cell_angle_alpha  107.34533
_cell_angle_beta   90.00000
_cell_angle_gamma  111.94228
_cell_volume       253.57962
_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 0.63772 0.27544 0.69279 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.36228 0.72456 0.30721 1.00000
  Ag1 Ag 0.69888 0.39777 0.38638 1.00000
  Ag2 Ag 0.30112 0.60223 0.61362 1.00000
  Pb1 Pb 0.69654 0.39308 0.07266 1.00000
  Pb2 Pb 0.30346 0.60692 0.92734 1.00000
  Pb3 Pb 0.93696 0.87392 0.62558 1.00000
  Pb4 Pb 0.06304 0.12608 0.37442 1.00000
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