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Nd8Pb4N

Alexandria ALEX

Alex-ID: agm098106800 · Space group: Amm2 (#38)

Basic Information

Formula
Nd8Pb4N
Alex-ID
agm098106800
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
405.22
ų
Cell a
4.7274
Å
Cell b
10.2211
Å
Cell c
10.2207
Å
α angle
55.14
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Pb4N
Nd
8.00 · 61.5%
Pb
4.00 · 30.8%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.6214
eV/atom
Corrected total energy
-69.0435
eV
Raw total energy
-69.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.2348
Total magnetisation
0.4488
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

Nd5Pb3 Nd3PbN

Computed at

2025-06-17 17:59:11

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: agm098106800).

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 agm098106800
data_agm098106800
_cell_length_a     4.72738
_cell_length_b     10.22113
_cell_length_c     10.22073
_cell_angle_alpha  55.13687
_cell_angle_beta   89.99351
_cell_angle_gamma  89.99341
_cell_volume       405.21938
_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 0.23096 0.18738 0.22631 1.00000
  Nd2 Nd 0.23079 0.61250 0.15097 1.00000
  Nd3 Nd 0.23096 0.68789 0.72580 1.00000
  Nd4 Nd 0.23075 0.11290 0.65136 1.00000
  Nd5 Nd 0.73058 0.78577 0.32428 1.00000
  Nd6 Nd 0.73077 0.35518 0.41247 1.00000
  Nd7 Nd 0.73064 0.28081 0.81930 1.00000
  Nd8 Nd 0.73077 0.87400 0.89366 1.00000
  Pb1 Pb 0.23059 0.99499 0.05334 1.00000
  Pb2 Pb 0.73095 0.47435 0.01276 1.00000
  Pb3 Pb 0.23059 0.51483 0.53351 1.00000
  Pb4 Pb 0.73098 0.96446 0.50286 1.00000
  N1 N 0.73068 0.15491 0.69339 1.00000
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