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La2Nd4Pb3N2

Alexandria ALEX

Alex-ID: agm004490989 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Nd4Pb3N2
Alex-ID
agm004490989
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
323.76
ų
Cell a
4.9500
Å
Cell b
4.9500
Å
Cell c
13.6690
Å
α angle
100.43
°
β angle
100.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd4Pb3N2
La
2.00 · 18.2%
Nd
4.00 · 36.4%
Pb
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-0.9399
eV/atom
Corrected total energy
-66.3128
eV
Raw total energy
-66.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

La2Nd3Pb4 La3PbN Nd5Pb3N NdN

Computed at

2022-06-18 03:12:18.736243

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: agm004490989).

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 agm004490989
data_agm004490989
_cell_length_a     4.94999
_cell_length_b     4.94999
_cell_length_c     13.66901
_cell_angle_alpha  100.43185
_cell_angle_beta   100.43185
_cell_angle_gamma  90.00000
_cell_volume       323.75646
_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
  La1 La 0.30871 0.30871 0.61742 1.00000
  La2 La 0.69129 0.69129 0.38258 1.00000
  Nd1 Nd 0.41642 0.91642 0.83285 1.00000
  Nd2 Nd 0.91642 0.41642 0.83285 1.00000
  Nd3 Nd 0.08358 0.58358 0.16715 1.00000
  Nd4 Nd 0.58358 0.08358 0.16715 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17558 0.17558 0.35116 1.00000
  Pb3 Pb 0.82442 0.82442 0.64884 1.00000
  N1 N 0.39637 0.39637 0.79275 1.00000
  N2 N 0.60363 0.60363 0.20725 1.00000
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