Navigation

HEAS Data Platform · Materials Science Database

Dy(PbCl4)2

Alexandria ALEX

Alex-ID: agm006003602 · Space group: C2/m (#12)

Basic Information

Formula
Dy(PbCl4)2
Alex-ID
agm006003602
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.41
ų
Cell a
6.9649
Å
Cell b
7.7134
Å
Cell c
7.7134
Å
α angle
71.56
°
β angle
74.23
°
γ angle
74.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(PbCl4)2
Dy
1.00 · 9.1%
Pb
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-1.7941
eV/atom
Corrected total energy
-41.7861
eV
Raw total energy
-41.7861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1379_spg12

Decomposition

DyCl4 PbCl2

Computed at

2023-09-25 14:55:58

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: agm006003602).

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 agm006003602
data_agm006003602
_cell_length_a     6.96485
_cell_length_b     7.71338
_cell_length_c     7.71338
_cell_angle_alpha  71.56430
_cell_angle_beta   74.23222
_cell_angle_gamma  74.23222
_cell_volume       370.40614
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.78513 0.65754 0.65754 1.00000
  Pb2 Pb 0.21487 0.34246 0.34246 1.00000
  Cl1 Cl 0.76048 0.96202 0.33850 1.00000
  Cl2 Cl 0.23952 0.66150 0.03798 1.00000
  Cl3 Cl 0.73911 0.88797 0.88797 1.00000
  Cl4 Cl 0.26089 0.11203 0.11203 1.00000
  Cl5 Cl 0.76048 0.33850 0.96202 1.00000
  Cl6 Cl 0.23952 0.03798 0.66150 1.00000
  Cl7 Cl 0.18949 0.57496 0.57496 1.00000
  Cl8 Cl 0.81051 0.42504 0.42504 1.00000
Get direct link