Al4Fe6Bi19

Alexandria ALEX

Alex-ID: agm009073569 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula

Al4Fe6Bi19

Alex-ID

agm009073569

Elements

Sites

Space group

I23 (#197)

Crystal system

cubic

Volume

784.58

Å³

Cell a

10.0636

Cell b

10.0636

Cell c

10.0636

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al4Fe6Bi19

4.00 · 13.8%

6.00 · 20.7%

19.00 · 65.5%

Energy & Stability

Energy above hull

0.4535

eV/atom

Formation energy

0.3589

eV/atom

Corrected total energy

-129.0873

Raw total energy

-129.0873

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

24.8834

Total magnetisation

13.5952

μB

Additional Information

Prototype ID

A4B6C19_1_spg197

Decomposition

AlFe4 AlFe Bi

Computed at

2024-06-24 11:54:52.925118

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: agm009073569).

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 agm009073569
data_agm009073569
_cell_length_a     10.06359
_cell_length_b     10.06359
_cell_length_c     10.06359
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       784.58055
_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
  Al1 Al 0.71619 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.71619 1.00000
  Al3 Al 0.28381 0.28381 0.28381 1.00000
  Al4 Al 0.00000 0.71619 0.00000 1.00000
  Fe1 Fe 0.79579 0.29579 0.50000 1.00000
  Fe2 Fe 0.20421 0.70421 0.50000 1.00000
  Fe3 Fe 0.50000 0.20421 0.70421 1.00000
  Fe4 Fe 0.50000 0.79579 0.29579 1.00000
  Fe5 Fe 0.29579 0.50000 0.79579 1.00000
  Fe6 Fe 0.70421 0.50000 0.20421 1.00000
  Bi1 Bi 0.63266 0.63266 0.00000 1.00000
  Bi2 Bi 0.36734 0.36734 0.00000 1.00000
  Bi3 Bi 0.00000 0.36734 0.36734 1.00000
  Bi4 Bi 0.00000 0.63266 0.63266 1.00000
  Bi5 Bi 0.63266 0.00000 0.63266 1.00000
  Bi6 Bi 0.36734 0.00000 0.36734 1.00000
  Bi7 Bi 0.00000 0.00000 0.00000 1.00000
  Bi8 Bi 0.54652 0.23298 0.23060 1.00000
  Bi9 Bi 0.99763 0.76702 0.31354 1.00000
  Bi10 Bi 0.45348 0.68409 0.68646 1.00000
  Bi11 Bi 0.31354 0.99763 0.76702 1.00000
  Bi12 Bi 0.00237 0.31591 0.76940 1.00000
  Bi13 Bi 0.23060 0.54652 0.23298 1.00000
  Bi14 Bi 0.76940 0.00237 0.31591 1.00000
  Bi15 Bi 0.68646 0.45348 0.68409 1.00000
  Bi16 Bi 0.31591 0.76940 0.00237 1.00000
  Bi17 Bi 0.76702 0.31354 0.99763 1.00000
  Bi18 Bi 0.23298 0.23060 0.54652 1.00000
  Bi19 Bi 0.68409 0.68646 0.45348 1.00000

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