Navigation

HEAS Data Platform · Materials Science Database

Pr12Pb4Cl

Alexandria ALEX

Alex-ID: agm099554305 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr12Pb4Cl
Alex-ID
agm099554305
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
541.61
ų
Cell a
10.1315
Å
Cell b
10.1315
Å
Cell c
5.2764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Pb4Cl
Pr
12.00 · 70.6%
Pb
4.00 · 23.5%
Cl
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-81.2488
eV
Raw total energy
-81.2488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0644
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Pr5Pb3 Pr Pr5Pb3Cl

Computed at

2025-04-14 15:56:19

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: agm099554305).

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 agm099554305
data_agm099554305
_cell_length_a     10.13152
_cell_length_b     10.13152
_cell_length_c     5.27637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.60644
_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
  Pr1 Pr 0.00000 0.72625 0.50000 1.00000
  Pr2 Pr 0.50000 0.74216 0.50000 1.00000
  Pr3 Pr 0.00000 0.27375 0.50000 1.00000
  Pr4 Pr 0.50000 0.25784 0.50000 1.00000
  Pr5 Pr 0.72625 0.00000 0.50000 1.00000
  Pr6 Pr 0.27375 0.00000 0.50000 1.00000
  Pr7 Pr 0.74216 0.50000 0.50000 1.00000
  Pr8 Pr 0.25784 0.50000 0.50000 1.00000
  Pr9 Pr 0.00000 0.00000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.00000 1.00000
  Pr11 Pr 0.00000 0.50000 0.00000 1.00000
  Pr12 Pr 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.75112 0.75112 0.00000 1.00000
  Pb2 Pb 0.24888 0.75112 0.00000 1.00000
  Pb3 Pb 0.75112 0.24888 0.00000 1.00000
  Pb4 Pb 0.24888 0.24888 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
Get direct link