Navigation

HEAS Data Platform · Materials Science Database

NbPb2S5

Alexandria ALEX

Alex-ID: agm003470599 · Space group: Imm2 (#44)

Basic Information

Formula
NbPb2S5
Alex-ID
agm003470599
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
252.53
ų
Cell a
7.0752
Å
Cell b
6.1938
Å
Cell c
7.4377
Å
α angle
114.60
°
β angle
118.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPb2S5
Nb
1.00 · 12.5%
Pb
2.00 · 25.0%
S
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2164
eV/atom
Formation energy
-0.8652
eV/atom
Corrected total energy
-45.0450
eV
Raw total energy
-41.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_438_spg44

Decomposition

Nb2S9 Nb3PbS6 PbS

Computed at

2022-03-24 13:39:48.931472

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: agm003470599).

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 agm003470599
data_agm003470599
_cell_length_a     7.07523
_cell_length_b     6.19377
_cell_length_c     7.43772
_cell_angle_alpha  114.60053
_cell_angle_beta   118.41349
_cell_angle_gamma  89.99935
_cell_volume       252.53217
_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
  Nb1 Nb 0.97539 0.97515 0.95031 1.00000
  Pb1 Pb 0.18532 0.68606 0.37225 1.00000
  Pb2 Pb 0.67270 0.17248 0.34502 1.00000
  S1 S 0.80127 0.29307 0.08077 1.00000
  S2 S 0.27985 0.29384 0.08202 1.00000
  S3 S 0.80118 0.78770 0.08071 1.00000
  S4 S 0.27988 0.78819 0.08197 1.00000
  S5 S 0.78141 0.78052 0.56096 1.00000
Get direct link