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Hf4BeFe

Alexandria ALEX

Alex-ID: agm014239118 · Space group: I422 (#97)

Basic Information

Formula
Hf4BeFe
Alex-ID
agm014239118
Elements
3
Sites
6
Space group
I422 (#97)
Crystal system
tetragonal
Volume
106.42
ų
Cell a
5.2101
Å
Cell b
5.2101
Å
Cell c
5.2101
Å
α angle
104.78
°
β angle
104.78
°
γ angle
119.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4BeFe
Hf
4.00 · 66.7%
Be
1.00 · 16.7%
Fe
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-52.5954
eV
Raw total energy
-52.5954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
7.9080
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

ABC4_682_spg8

Decomposition

HfBe4Fe Hf HfFe

Computed at

2025-04-14 23:36:48

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: agm014239118).

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 agm014239118
data_agm014239118
_cell_length_a     5.21006
_cell_length_b     5.21006
_cell_length_c     5.21006
_cell_angle_alpha  104.78126
_cell_angle_beta   104.78126
_cell_angle_gamma  119.32355
_cell_volume       106.41929
_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 0.08123 0.58123 0.16246 1.00000
  Hf2 Hf 0.41877 0.91877 0.83754 1.00000
  Hf3 Hf 0.58123 0.41877 0.50000 1.00000
  Hf4 Hf 0.91877 0.08123 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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