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BaFePb2

Alexandria ALEX

Alex-ID: agm002829496 · Space group: I-42d (#122)

Basic Information

Formula
BaFePb2
Alex-ID
agm002829496
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
299.46
ų
Cell a
6.2375
Å
Cell b
6.2375
Å
Cell c
8.8710
Å
α angle
69.42
°
β angle
69.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFePb2
Pb
4.00 · 50.0%
Ba
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6376
eV/atom
Formation energy
0.2909
eV/atom
Corrected total energy
-33.2772
eV
Raw total energy
-33.2771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0574
eV
DOS at Fermi level
1.2332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ba3Pb5 BaPb3 Fe

Computed at

2016-12-28 14:58:08

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: agm002829496).

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 agm002829496
data_agm002829496
_cell_length_a     6.23755
_cell_length_b     6.23755
_cell_length_c     8.87099
_cell_angle_alpha  69.41663
_cell_angle_beta   69.41663
_cell_angle_gamma  90.00000
_cell_volume       299.45970
_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
  Pb1 Pb 0.40489 0.12500 0.25000 1.00000
  Pb2 Pb 0.34511 0.62500 0.25000 1.00000
  Pb3 Pb 0.37500 0.59511 0.75000 1.00000
  Pb4 Pb 0.87500 0.65489 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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