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Nd2PbSe

Alexandria ALEX

Alex-ID: agm005664587 · Space group: I4_1/amd (#141)

Basic Information

Formula
Nd2PbSe
Alex-ID
agm005664587
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
489.16
ų
Cell a
6.2609
Å
Cell b
6.2609
Å
Cell c
12.4786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PbSe
Nd
8.00 · 50.0%
Pb
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.1992
eV/atom
Corrected total energy
-86.1614
eV
Raw total energy
-86.1614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1330
eV
DOS at Fermi level
4.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_790_spg15

Decomposition

NdPb2 Nd3PbSe2 Nd5Pb3Se

Computed at

2023-07-13 12:01:58.212822

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: agm005664587).

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 agm005664587
data_agm005664587
_cell_length_a     6.26095
_cell_length_b     6.26094
_cell_length_c     12.47864
_cell_angle_alpha  89.99880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.15550
_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 0.74982 0.99999 0.86855 1.00000
  Nd2 Nd 0.25018 0.00001 0.13145 1.00000
  Nd3 Nd 0.74982 0.50001 0.63145 1.00000
  Nd4 Nd 0.25018 0.49999 0.36855 1.00000
  Nd5 Nd 0.75011 0.49989 0.11849 1.00000
  Nd6 Nd 0.24989 0.50011 0.88151 1.00000
  Nd7 Nd 0.75011 0.00011 0.38151 1.00000
  Nd8 Nd 0.24989 0.99989 0.61849 1.00000
  Pb1 Pb 0.24978 0.49988 0.62504 1.00000
  Pb2 Pb 0.75022 0.50012 0.37496 1.00000
  Pb3 Pb 0.24978 0.00012 0.87496 1.00000
  Pb4 Pb 0.75022 0.99988 0.12504 1.00000
  Se1 Se 0.25015 0.00002 0.37497 1.00000
  Se2 Se 0.74985 0.99998 0.62503 1.00000
  Se3 Se 0.25015 0.49998 0.12503 1.00000
  Se4 Se 0.74985 0.50002 0.87497 1.00000
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