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Nd(PbS2)2

Alexandria ALEX

Alex-ID: agm003449983 · Space group: Cmcm (#63)

Basic Information

Formula
Nd(PbS2)2
Alex-ID
agm003449983
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
367.62
ų
Cell a
4.0163
Å
Cell b
7.1468
Å
Cell c
13.3451
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(PbS2)2
Nd
2.00 · 14.3%
Pb
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-1.2960
eV/atom
Corrected total energy
-75.5420
eV
Raw total energy
-70.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

NdS2 PbS

Computed at

2022-03-01 03:51:15.828803

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: agm003449983).

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 agm003449983
data_agm003449983
_cell_length_a     4.01631
_cell_length_b     7.14675
_cell_length_c     13.34512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.31921
_cell_volume       367.61996
_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 0.60986 0.21972 0.75000 1.00000
  Nd2 Nd 0.39014 0.78028 0.25000 1.00000
  Pb1 Pb 0.13268 0.26536 0.43489 1.00000
  Pb2 Pb 0.86732 0.73464 0.93489 1.00000
  Pb3 Pb 0.13268 0.26536 0.06511 1.00000
  Pb4 Pb 0.86732 0.73464 0.56511 1.00000
  S1 S 0.78642 0.57284 0.13220 1.00000
  S2 S 0.78642 0.57284 0.36780 1.00000
  S3 S 0.21358 0.42716 0.86780 1.00000
  S4 S 0.21358 0.42716 0.63220 1.00000
  S5 S 0.96476 0.92952 0.75000 1.00000
  S6 S 0.03524 0.07048 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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