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NdAlPbS4

Alexandria ALEX

Alex-ID: agm005054635 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NdAlPbS4
Alex-ID
agm005054635
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
342.00
ų
Cell a
6.6541
Å
Cell b
6.6627
Å
Cell c
8.0718
Å
α angle
90.00
°
β angle
107.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAlPbS4
Nd
2.00 · 14.3%
Al
2.00 · 14.3%
Pb
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-1.6128
eV/atom
Corrected total energy
-80.0512
eV
Raw total energy
-74.7435
eV

Electronic Structure

Indirect band gap
2.0608
eV
Direct band gap
2.2754
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Nd9Al5S21 Al2PbS4 PbS

Computed at

2022-07-15 07:37:28.388347

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: agm005054635).

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 agm005054635
data_agm005054635
_cell_length_a     6.65410
_cell_length_b     6.66272
_cell_length_c     8.07180
_cell_angle_alpha  90.00000
_cell_angle_beta   107.12143
_cell_angle_gamma  90.00000
_cell_volume       341.99897
_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 0.77540 0.75000 0.44279 1.00000
  Nd2 Nd 0.22460 0.25000 0.55721 1.00000
  Al1 Al 0.23645 0.75000 0.30983 1.00000
  Al2 Al 0.76355 0.25000 0.69017 1.00000
  Pb1 Pb 0.74161 0.75000 0.92940 1.00000
  Pb2 Pb 0.25839 0.25000 0.07060 1.00000
  S1 S 0.99475 0.50463 0.73821 1.00000
  S2 S 0.00525 0.00463 0.26179 1.00000
  S3 S 0.00525 0.49537 0.26179 1.00000
  S4 S 0.99475 0.99537 0.73821 1.00000
  S5 S 0.43518 0.75000 0.13125 1.00000
  S6 S 0.56482 0.25000 0.86875 1.00000
  S7 S 0.43127 0.75000 0.58935 1.00000
  S8 S 0.56873 0.25000 0.41065 1.00000
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