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NdPb4S5

Alexandria ALEX

Alex-ID: agm003660112 · Space group: I4/m (#87)

Basic Information

Formula
NdPb4S5
Alex-ID
agm003660112
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
271.03
ų
Cell a
5.9739
Å
Cell b
7.3683
Å
Cell c
7.3683
Å
α angle
80.54
°
β angle
66.09
°
γ angle
66.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPb4S5
Nd
1.00 · 10.0%
Pb
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-1.1444
eV/atom
Corrected total energy
-51.6872
eV
Raw total energy
-48.3699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Nd2S3 PbS Pb

Computed at

2022-04-08 04:23:37.484881

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: agm003660112).

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 agm003660112
data_agm003660112
_cell_length_a     5.97387
_cell_length_b     7.36828
_cell_length_c     7.36828
_cell_angle_alpha  80.54165
_cell_angle_beta   66.08524
_cell_angle_gamma  66.08524
_cell_volume       271.03338
_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 0.00171 0.00000 0.00000 1.00000
  Pb1 Pb 0.39732 0.40603 0.80121 1.00000
  Pb2 Pb 0.80334 0.80121 0.59397 1.00000
  Pb3 Pb 0.19852 0.19879 0.40603 1.00000
  Pb4 Pb 0.60455 0.59397 0.19879 1.00000
  S1 S 0.90124 0.38187 0.81750 1.00000
  S2 S 0.28311 0.81750 0.61813 1.00000
  S3 S 0.71874 0.18250 0.38187 1.00000
  S4 S 0.10062 0.61813 0.18250 1.00000
  S5 S 0.50115 1.00000 1.00000 1.00000
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