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HF4

Alexandria ALEX

Alex-ID: agm005544500 · Space group: P2/m (#10)

Basic Information

Formula
HF4
Alex-ID
agm005544500
Elements
2
Sites
5
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
59.07
ų
Cell a
5.7394
Å
Cell b
4.0345
Å
Cell c
3.0511
Å
α angle
123.22
°
β angle
88.58
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HF4
H
1.00 · 20.0%
F
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.8835
eV/atom
Corrected total energy
-13.3393
eV
Raw total energy
-13.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_670_spg10

Decomposition

HF8 HF

Computed at

2023-05-29 00:12:33.129380

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: agm005544500).

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 agm005544500
data_agm005544500
_cell_length_a     5.73939
_cell_length_b     4.03447
_cell_length_c     3.05114
_cell_angle_alpha  123.21778
_cell_angle_beta   88.58438
_cell_angle_gamma  91.96488
_cell_volume       59.06944
_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
  H1 H 0.50000 0.00000 0.00000 1.00000
  F1 F 0.00431 0.70792 0.10578 1.00000
  F2 F 0.49999 0.22914 0.45544 1.00000
  F3 F 0.50001 0.77086 0.54456 1.00000
  F4 F 0.99569 0.29208 0.89422 1.00000
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