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Ba(PrPb)2

Alexandria ALEX

Alex-ID: agm003394841 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba(PrPb)2
Alex-ID
agm003394841
Elements
3
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
386.71
ų
Cell a
5.7969
Å
Cell b
8.8220
Å
Cell c
8.8128
Å
α angle
69.45
°
β angle
70.77
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(PrPb)2
Ba
2.00 · 20.0%
Pr
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-0.4204
eV/atom
Corrected total energy
-42.0184
eV
Raw total energy
-42.0184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.3473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1006_spg164

Decomposition

Pr4Pb3 Ba2Pb

Computed at

2022-02-09 20:15:42.615494

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: agm003394841).

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 agm003394841
data_agm003394841
_cell_length_a     5.79687
_cell_length_b     8.82203
_cell_length_c     8.81283
_cell_angle_alpha  69.45401
_cell_angle_beta   70.76977
_cell_angle_gamma  70.80237
_cell_volume       386.71122
_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 0.74945 0.75039 0.25071 1.00000
  Ba2 Ba 0.25054 0.24961 0.74929 1.00000
  Pr1 Pr 0.39313 0.44056 0.27343 1.00000
  Pr2 Pr 0.89309 0.94024 0.77387 1.00000
  Pr3 Pr 0.10691 0.05976 0.22613 1.00000
  Pr4 Pr 0.60686 0.55944 0.72657 1.00000
  Pb1 Pb 0.36576 0.80105 0.96779 1.00000
  Pb2 Pb 0.86583 0.30116 0.46750 1.00000
  Pb3 Pb 0.63424 0.19895 0.03221 1.00000
  Pb4 Pb 0.13417 0.69884 0.53250 1.00000
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