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HfFeH6

Alexandria ALEX

Alex-ID: agm079286394 · Space group: Cm (#8)

Basic Information

Formula
HfFeH6
Alex-ID
agm079286394
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
55.59
ų
Cell a
4.4156
Å
Cell b
4.4156
Å
Cell c
4.2625
Å
α angle
60.85
°
β angle
119.15
°
γ angle
127.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfFeH6
Hf
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2486
eV/atom
Formation energy
-0.1339
eV/atom
Corrected total energy
-38.9257
eV
Raw total energy
-38.9257
eV

Electronic Structure

Indirect band gap
0.9085
eV
Direct band gap
1.1949
eV
DOS at Fermi level
-0.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2193_spg8

Decomposition

HfFeH6

Computed at

2025-06-26 07:08:36

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: agm079286394).

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 agm079286394
data_agm079286394
_cell_length_a     4.41562
_cell_length_b     4.41562
_cell_length_c     4.26254
_cell_angle_alpha  60.85006
_cell_angle_beta   119.14994
_cell_angle_gamma  127.15159
_cell_volume       55.58579
_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 0.34070 0.65930 0.93089 1.00000
  Fe1 Fe 0.11372 0.88628 0.20260 1.00000
  H1 H 0.52279 0.90130 0.41005 1.00000
  H2 H 0.81975 0.69025 0.87620 1.00000
  H3 H 0.30975 0.18025 0.87620 1.00000
  H4 H 0.09870 0.47721 0.41005 1.00000
  H5 H 0.63735 0.36265 0.38507 1.00000
  H6 H 0.90129 0.09871 0.16064 1.00000
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