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Ba2HfFe

Alexandria ALEX

Alex-ID: agm002829482 · Space group: I-42d (#122)

Basic Information

Formula
Ba2HfFe
Alex-ID
agm002829482
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
341.58
ų
Cell a
12.1488
Å
Cell b
12.1488
Å
Cell c
8.8968
Å
α angle
46.94
°
β angle
46.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2HfFe
Hf
2.00 · 25.0%
Ba
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9166
eV/atom
Formation energy
0.7555
eV/atom
Corrected total energy
-38.4789
eV
Raw total energy
-38.4789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
17.1024
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Ba HfFe

Computed at

2016-03-17 03:07:28

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: agm002829482).

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 agm002829482
data_agm002829482
_cell_length_a     12.14878
_cell_length_b     12.14878
_cell_length_c     8.89677
_cell_angle_alpha  46.94003
_cell_angle_beta   46.94003
_cell_angle_gamma  90.00000
_cell_volume       341.57776
_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
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.44776 0.12500 0.25000 1.00000
  Ba2 Ba 0.30224 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.55224 0.75000 1.00000
  Ba4 Ba 0.87500 0.69776 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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