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Hf4Fe2Bi5

Alexandria ALEX

Alex-ID: agm005674651 · Space group: P2/m (#10)

Basic Information

Formula
Hf4Fe2Bi5
Alex-ID
agm005674651
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
323.73
ų
Cell a
3.3673
Å
Cell b
8.6929
Å
Cell c
12.3421
Å
α angle
116.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Fe2Bi5
Hf
4.00 · 36.4%
Fe
2.00 · 18.2%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-77.6450
eV
Raw total energy
-77.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.0396
Total magnetisation
0.8086
μB

Additional Information

Prototype ID

A2B4C5_769_spg10

Decomposition

Hf4FeBi2 HfFe2 Bi

Computed at

2023-06-21 14:28:25.451830

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: agm005674651).

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 agm005674651
data_agm005674651
_cell_length_a     3.36726
_cell_length_b     8.69292
_cell_length_c     12.34211
_cell_angle_alpha  116.35211
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.72759
_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
  Hf1 Hf 0.50000 0.84526 0.53827 1.00000
  Hf2 Hf 0.50000 0.26938 0.77524 1.00000
  Hf3 Hf 0.50000 0.15474 0.46173 1.00000
  Hf4 Hf 0.50000 0.73062 0.22476 1.00000
  Fe1 Fe 0.00000 0.10719 0.61080 1.00000
  Fe2 Fe 0.00000 0.89281 0.38920 1.00000
  Bi1 Bi 0.00000 0.53516 0.34539 1.00000
  Bi2 Bi 0.00000 0.03630 0.21907 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.00000 0.96370 0.78093 1.00000
  Bi5 Bi 0.00000 0.46484 0.65461 1.00000
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