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Nd2Sc2Pb2N

Alexandria ALEX

Alex-ID: agm024471332 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sc2Pb2N
Alex-ID
agm024471332
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.97
ų
Cell a
8.8270
Å
Cell b
8.8270
Å
Cell c
8.8270
Å
α angle
150.15
°
β angle
150.15
°
γ angle
42.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc2Pb2N
Nd
2.00 · 28.6%
Sc
2.00 · 28.6%
Pb
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0126
eV/atom
Corrected total energy
-44.6653
eV
Raw total energy
-44.6653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.5092
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Nd2Sc2Pb2N

Computed at

2024-12-22 13:37:42

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: agm024471332).

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 agm024471332
data_agm024471332
_cell_length_a     8.82703
_cell_length_b     8.82703
_cell_length_c     8.82703
_cell_angle_alpha  150.14830
_cell_angle_beta   150.14830
_cell_angle_gamma  42.72375
_cell_volume       169.97287
_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 0.16176 0.16176 0.00000 1.00000
  Nd2 Nd 0.83824 0.83824 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.36677 0.36677 0.00000 1.00000
  Pb2 Pb 0.63323 0.63323 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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