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Nd8AgPb2

Alexandria ALEX

Alex-ID: agm003530252 · Space group: C2/m (#12)

Basic Information

Formula
Nd8AgPb2
Alex-ID
agm003530252
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.09
ų
Cell a
5.2642
Å
Cell b
7.0142
Å
Cell c
10.3261
Å
α angle
104.51
°
β angle
104.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8AgPb2
Nd
8.00 · 72.7%
Ag
1.00 · 9.1%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-50.8904
eV
Raw total energy
-50.8904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8517
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

NdAg Nd5Pb3 Nd

Computed at

2022-03-13 14:50:47.141304

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: agm003530252).

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 agm003530252
data_agm003530252
_cell_length_a     5.26424
_cell_length_b     7.01417
_cell_length_c     10.32606
_cell_angle_alpha  104.51096
_cell_angle_beta   104.76769
_cell_angle_gamma  90.00000
_cell_volume       356.09452
_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 0.40830 0.52242 0.81660 1.00000
  Nd2 Nd 0.65275 0.00002 0.30550 1.00000
  Nd3 Nd 0.78703 0.67795 0.57407 1.00000
  Nd4 Nd 0.98528 0.22609 0.97055 1.00000
  Nd5 Nd 0.21297 0.32205 0.42593 1.00000
  Nd6 Nd 0.34725 0.99998 0.69450 1.00000
  Nd7 Nd 0.59170 0.47758 0.18340 1.00000
  Nd8 Nd 0.01473 0.77391 0.02945 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.81969 0.24236 0.63937 1.00000
  Pb2 Pb 0.18031 0.75764 0.36063 1.00000
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