Navigation

HEAS Data Platform · Materials Science Database

HF

Alexandria ALEX

Alex-ID: agm071007782 · Space group: P1 (#1)

Basic Information

Formula
HF
Alex-ID
agm071007782
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.71
ų
Cell a
3.4099
Å
Cell b
6.1039
Å
Cell c
8.1737
Å
α angle
92.00
°
β angle
96.35
°
γ angle
96.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HF
H
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.8723
eV/atom
Corrected total energy
-67.2398
eV
Raw total energy
-67.2398
eV

Electronic Structure

Indirect band gap
7.9171
eV
Direct band gap
8.0316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0139
μB

Additional Information

Prototype ID

AB_11768_spg1

Decomposition

HF

Computed at

2025-01-18 08:12:32

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: agm071007782).

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 agm071007782
data_agm071007782
_cell_length_a     3.40989
_cell_length_b     6.10391
_cell_length_c     8.17366
_cell_angle_alpha  92.00363
_cell_angle_beta   96.34547
_cell_angle_gamma  96.75181
_cell_volume       167.71065
_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 0.27793 0.49323 0.22473 1.00000
  H2 H 0.42140 0.70651 0.67485 1.00000
  H3 H 0.73891 0.15848 0.98182 1.00000
  H4 H 0.83610 0.00936 0.43193 1.00000
  H5 H 0.82297 0.98239 0.18288 1.00000
  H6 H 0.16748 0.98584 0.64837 1.00000
  H7 H 0.40012 0.50346 0.47403 1.00000
  H8 H 0.49517 0.43879 0.00900 1.00000
  F1 F 0.04257 0.09709 0.57682 1.00000
  F2 F 0.93569 0.01629 0.07557 1.00000
  F3 F 0.57123 0.55307 0.58139 1.00000
  F4 F 0.40509 0.55930 0.07949 1.00000
  F5 F 0.32696 0.82838 0.74256 1.00000
  F6 F 0.16497 0.44121 0.32845 1.00000
  F7 F 0.61307 0.27467 0.91469 1.00000
  F8 F 0.66717 0.94145 0.32846 1.00000
Get direct link