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Hf3FeH6

Alexandria ALEX

Alex-ID: agm003575666 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Hf3FeH6
Alex-ID
agm003575666
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
181.96
ų
Cell a
4.2155
Å
Cell b
6.6181
Å
Cell c
6.6181
Å
α angle
99.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3FeH6
Hf
6.00 · 30.0%
Fe
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
-0.3575
eV/atom
Corrected total energy
-122.6735
eV
Raw total energy
-122.6735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
8.1920
Total magnetisation
0.9504
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

HfH2 HfFeH3 HfFe2

Computed at

2022-04-25 22:19:09.883669

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: agm003575666).

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 agm003575666
data_agm003575666
_cell_length_a     4.21555
_cell_length_b     6.61812
_cell_length_c     6.61812
_cell_angle_alpha  99.77966
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.95580
_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 0.47060 0.91324 0.67290 1.00000
  Hf2 Hf 0.97060 0.67290 0.91324 1.00000
  Hf3 Hf 0.46305 0.38175 0.61825 1.00000
  Hf4 Hf 0.96305 0.61825 0.38175 1.00000
  Hf5 Hf 0.97060 0.08676 0.32710 1.00000
  Hf6 Hf 0.47060 0.32710 0.08676 1.00000
  Fe1 Fe 0.96895 0.16256 0.83744 1.00000
  Fe2 Fe 0.46895 0.83744 0.16256 1.00000
  H1 H 0.21875 0.64583 0.64411 1.00000
  H2 H 0.71875 0.64411 0.64583 1.00000
  H3 H 0.17899 0.39318 0.86530 1.00000
  H4 H 0.67899 0.86530 0.39318 1.00000
  H5 H 0.21204 0.03439 0.96561 1.00000
  H6 H 0.60463 0.19514 0.80486 1.00000
  H7 H 0.10463 0.80486 0.19514 1.00000
  H8 H 0.71204 0.96561 0.03439 1.00000
  H9 H 0.17899 0.13470 0.60682 1.00000
  H10 H 0.67899 0.60682 0.13470 1.00000
  H11 H 0.21875 0.35589 0.35417 1.00000
  H12 H 0.71875 0.35417 0.35589 1.00000
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