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Hf3H8F4

Alexandria ALEX

Alex-ID: agm071028524 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Hf3H8F4
Alex-ID
agm071028524
Elements
3
Sites
15
Space group
Im-3m (#229)
Crystal system
cubic
Volume
130.96
ų
Cell a
5.5409
Å
Cell b
5.5409
Å
Cell c
5.5409
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3H8F4
Hf
3.00 · 20.0%
H
8.00 · 53.3%
F
4.00 · 26.7%

Energy & Stability

Energy above hull
1.4717
eV/atom
Formation energy
-0.1759
eV/atom
Corrected total energy
-64.0993
eV
Raw total energy
-64.0993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0302
Total magnetisation
0.3940
μB

Additional Information

Prototype ID

A3B4C8_172_spg229

Decomposition

Hf4H15 H2 HfF4

Computed at

2024-08-07 23:47:07.895076

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: agm071028524).

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 agm071028524
data_agm071028524
_cell_length_a     5.54093
_cell_length_b     5.54093
_cell_length_c     5.54093
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       130.95615
_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 0.50000 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.00000 0.50000 1.00000
  H1 H 0.17919 0.17919 0.17919 1.00000
  H2 H 0.00000 0.82081 0.00000 1.00000
  H3 H 0.82081 0.00000 0.00000 1.00000
  H4 H 0.00000 0.00000 0.82081 1.00000
  H5 H 0.00000 0.17919 0.00000 1.00000
  H6 H 0.82081 0.82081 0.82081 1.00000
  H7 H 0.17919 0.00000 0.00000 1.00000
  H8 H 0.00000 0.00000 0.17919 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.50000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.00000 0.50000 1.00000
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