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Hf(Fe2B)4

Alexandria ALEX

Alex-ID: agm003671966 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf(Fe2B)4
Alex-ID
agm003671966
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.20
ų
Cell a
4.3537
Å
Cell b
5.8075
Å
Cell c
5.8075
Å
α angle
81.92
°
β angle
67.99
°
γ angle
67.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Fe2B)4
Hf
1.00 · 7.7%
Fe
8.00 · 61.5%
B
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.1657
eV/atom
Corrected total energy
-106.5188
eV
Raw total energy
-106.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9623
Total magnetisation
11.3425
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Fe2B Fe HfB2

Computed at

2022-04-20 20:42:36.061402

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: agm003671966).

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 agm003671966
data_agm003671966
_cell_length_a     4.35366
_cell_length_b     5.80747
_cell_length_c     5.80747
_cell_angle_alpha  81.92326
_cell_angle_beta   67.98605
_cell_angle_gamma  67.98605
_cell_volume       126.20439
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 1.00000 0.34798 0.65202 1.00000
  Fe2 Fe 0.00000 0.65202 0.34798 1.00000
  Fe3 Fe 0.34798 0.65202 0.65202 1.00000
  Fe4 Fe 0.65202 0.34798 0.34798 1.00000
  Fe5 Fe 0.50000 0.77770 0.22230 1.00000
  Fe6 Fe 0.50000 0.22230 0.77770 1.00000
  Fe7 Fe 0.27770 0.22230 0.22230 1.00000
  Fe8 Fe 0.72230 0.77770 0.77770 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.00000 0.50000 0.00000 1.00000
  B4 B 0.50000 0.50000 0.00000 1.00000
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