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BaIrPb2

Alexandria ALEX

Alex-ID: agm002201172 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaIrPb2
Alex-ID
agm002201172
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
228.90
ų
Cell a
4.5392
Å
Cell b
6.5396
Å
Cell c
8.2254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIrPb2
Pb
4.00 · 50.0%
Ir
2.00 · 25.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.2633
eV/atom
Corrected total energy
-38.5070
eV
Raw total energy
-38.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Ba3Pb5 BaPb3 Ir

Computed at

2018-07-01 05:58:22

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: agm002201172).

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 agm002201172
data_agm002201172
_cell_length_a     4.53920
_cell_length_b     6.53959
_cell_length_c     8.22541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.37175
_cell_volume       228.89516
_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 0.34401 0.68669 0.55155 1.00000
  Pb2 Pb 0.65599 0.31331 0.44845 1.00000
  Pb3 Pb 0.34401 0.68669 0.94845 1.00000
  Pb4 Pb 0.65599 0.31331 0.05155 1.00000
  Ir1 Ir 0.78308 0.56251 0.75000 1.00000
  Ir2 Ir 0.21692 0.43749 0.25000 1.00000
  Ba1 Ba 0.93965 0.87915 0.25000 1.00000
  Ba2 Ba 0.06035 0.12085 0.75000 1.00000
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