In5(BiPb3)2

Alexandria ALEX

Alex-ID: agm005658809 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

In5(BiPb3)2

Alex-ID

agm005658809

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

821.07

Å³

Cell a

4.8857

Cell b

11.9211

Cell c

14.0973

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In5(BiPb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0735

eV/atom

Formation energy

0.0735

eV/atom

Corrected total energy

-85.8106

Raw total energy

-85.8106

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.7379

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_67_spg55

Decomposition

In Bi Pb

Computed at

2023-06-19 22:58:09.852197

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: agm005658809).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005658809
data_agm005658809
_cell_length_a     4.88569
_cell_length_b     11.92113
_cell_length_c     14.09734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       821.07080
_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
  In1 In 0.50000 0.37993 0.42174 1.00000
  In2 In 0.50000 0.62007 0.57826 1.00000
  In3 In 0.50000 0.87993 0.07826 1.00000
  In4 In 0.50000 0.12007 0.92174 1.00000
  In5 In 0.50000 0.56011 0.22096 1.00000
  In6 In 0.50000 0.43989 0.77904 1.00000
  In7 In 0.50000 0.06011 0.27904 1.00000
  In8 In 0.50000 0.93989 0.72096 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.34842 0.26309 1.00000
  Bi2 Bi 0.00000 0.65158 0.73691 1.00000
  Bi3 Bi 0.00000 0.84842 0.23691 1.00000
  Bi4 Bi 0.00000 0.15158 0.76309 1.00000
  Pb1 Pb 0.00000 0.16668 0.43813 1.00000
  Pb2 Pb 0.00000 0.83332 0.56187 1.00000
  Pb3 Pb 0.00000 0.66668 0.06187 1.00000
  Pb4 Pb 0.00000 0.33332 0.93813 1.00000
  Pb5 Pb 0.50000 0.27529 0.11786 1.00000
  Pb6 Pb 0.50000 0.72471 0.88214 1.00000
  Pb7 Pb 0.50000 0.77529 0.38214 1.00000
  Pb8 Pb 0.50000 0.22471 0.61786 1.00000
  Pb9 Pb 0.00000 0.57992 0.39700 1.00000
  Pb10 Pb 0.00000 0.42008 0.60300 1.00000
  Pb11 Pb 0.00000 0.07992 0.10300 1.00000
  Pb12 Pb 0.00000 0.92008 0.89700 1.00000

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