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H(ClF4)2

Alexandria ALEX

Alex-ID: agm005996796 · Space group: P1 (#1)

Basic Information

Formula
H(ClF4)2
Alex-ID
agm005996796
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.40
ų
Cell a
5.6863
Å
Cell b
6.4370
Å
Cell c
5.8862
Å
α angle
120.18
°
β angle
94.04
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H(ClF4)2
H
1.00 · 9.1%
Cl
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-1.2165
eV/atom
Corrected total energy
-30.4931
eV
Raw total energy
-30.4931
eV

Electronic Structure

Indirect band gap
0.1709
eV
Direct band gap
0.2505
eV
DOS at Fermi level
2.8415
Total magnetisation
0.9725
μB

Additional Information

Prototype ID

AB2C8_1072_spg1

Decomposition

ClF5 ClF3 HF

Computed at

2023-07-10 13:36:32.297355

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: agm005996796).

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 agm005996796
data_agm005996796
_cell_length_a     5.68631
_cell_length_b     6.43704
_cell_length_c     5.88619
_cell_angle_alpha  120.17732
_cell_angle_beta   94.03786
_cell_angle_gamma  71.35039
_cell_volume       175.39661
_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 0.98550 0.00324 0.02008 1.00000
  Cl1 Cl 0.26416 0.47374 0.76858 1.00000
  Cl2 Cl 0.73820 0.53933 0.23034 1.00000
  F1 F 0.22877 0.60657 0.11737 1.00000
  F2 F 0.75531 0.42015 0.88510 1.00000
  F3 F 0.67303 0.82568 0.27745 1.00000
  F4 F 0.28884 0.34638 0.42881 1.00000
  F5 F 0.18421 0.80898 0.82127 1.00000
  F6 F 0.31678 0.18049 0.72674 1.00000
  F7 F 0.72353 0.66067 0.56610 1.00000
  F8 F 0.84168 0.13478 0.15808 1.00000
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