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H2ClF6

Alexandria ALEX

Alex-ID: agm005685330 · Space group: C2/c (#15)

Basic Information

Formula
H2ClF6
Alex-ID
agm005685330
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
263.73
ų
Cell a
4.1049
Å
Cell b
8.1383
Å
Cell c
8.1383
Å
α angle
104.04
°
β angle
89.52
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2ClF6
H
4.00 · 22.2%
Cl
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-1.4023
eV/atom
Corrected total energy
-57.7542
eV
Raw total energy
-57.7542
eV

Electronic Structure

Indirect band gap
0.6450
eV
Direct band gap
0.6504
eV
DOS at Fermi level
-0.6984
Total magnetisation
1.8726
μB

Additional Information

Prototype ID

AB2C6_2438_spg15

Decomposition

ClF5 ClF3 HF

Computed at

2023-07-07 09:32:03.514440

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: agm005685330).

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 agm005685330
data_agm005685330
_cell_length_a     4.10491
_cell_length_b     8.13829
_cell_length_c     8.13829
_cell_angle_alpha  104.03518
_cell_angle_beta   89.51805
_cell_angle_gamma  89.51807
_cell_volume       263.73450
_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 0.74559 0.66150 0.67747 1.00000
  H2 H 0.75441 0.32253 0.33850 1.00000
  H3 H 0.25441 0.33850 0.32253 1.00000
  H4 H 0.24559 0.67747 0.66150 1.00000
  Cl1 Cl 0.25000 0.19671 0.80329 1.00000
  Cl2 Cl 0.75000 0.80329 0.19671 1.00000
  F1 F 0.03382 0.71712 0.62092 1.00000
  F2 F 0.46618 0.37908 0.28288 1.00000
  F3 F 0.96618 0.28288 0.37908 1.00000
  F4 F 0.53382 0.62092 0.71712 1.00000
  F5 F 0.54017 0.79828 0.38373 1.00000
  F6 F 0.95983 0.61627 0.20172 1.00000
  F7 F 0.45983 0.20172 0.61627 1.00000
  F8 F 0.04017 0.38373 0.79828 1.00000
  F9 F 0.96100 0.80979 0.01062 1.00000
  F10 F 0.53900 0.98938 0.19021 1.00000
  F11 F 0.03900 0.19021 0.98938 1.00000
  F12 F 0.46100 0.01062 0.80979 1.00000
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