Navigation

HEAS Data Platform · Materials Science Database

Ba(PrPb)4

Alexandria ALEX

Alex-ID: agm003594896 · Space group: P4_2/n (#86)

Basic Information

Formula
Ba(PrPb)4
Alex-ID
agm003594896
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
739.50
ų
Cell a
6.4438
Å
Cell b
10.7127
Å
Cell c
10.7127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PrPb)4
Ba
2.00 · 11.1%
Pr
8.00 · 44.4%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
-0.3812
eV/atom
Corrected total energy
-78.6447
eV
Raw total energy
-78.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0919
eV
DOS at Fermi level
9.9998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

Pr4Pb3 BaPb

Computed at

2022-04-04 14:53:15.783018

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: agm003594896).

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 agm003594896
data_agm003594896
_cell_length_a     6.44376
_cell_length_b     10.71274
_cell_length_c     10.71274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       739.50368
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.39687 0.36600 0.88221 1.00000
  Pr2 Pr 0.89687 0.61779 0.86600 1.00000
  Pr3 Pr 0.39687 0.63400 0.11779 1.00000
  Pr4 Pr 0.10313 0.13400 0.61779 1.00000
  Pr5 Pr 0.60313 0.88221 0.63400 1.00000
  Pr6 Pr 0.10313 0.86600 0.38221 1.00000
  Pr7 Pr 0.89687 0.38221 0.13400 1.00000
  Pr8 Pr 0.60313 0.11779 0.36600 1.00000
  Pb1 Pb 0.58580 0.81667 0.33241 1.00000
  Pb2 Pb 0.58580 0.18333 0.66759 1.00000
  Pb3 Pb 0.08580 0.83241 0.68333 1.00000
  Pb4 Pb 0.91420 0.31667 0.83241 1.00000
  Pb5 Pb 0.91420 0.68333 0.16759 1.00000
  Pb6 Pb 0.41420 0.33241 0.18333 1.00000
  Pb7 Pb 0.41420 0.66759 0.81667 1.00000
  Pb8 Pb 0.08580 0.16759 0.31667 1.00000
Get direct link