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HClF2

Alexandria ALEX

Alex-ID: agm002076992 · Space group: P1 (#1)

Basic Information

Formula
HClF2
Alex-ID
agm002076992
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.30
ų
Cell a
4.1447
Å
Cell b
5.3610
Å
Cell c
6.2212
Å
α angle
81.80
°
β angle
79.68
°
γ angle
80.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HClF2
H
2.00 · 25.0%
Cl
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-1.3856
eV/atom
Corrected total energy
-25.7543
eV
Raw total energy
-25.7543
eV

Electronic Structure

Indirect band gap
2.3274
eV
Direct band gap
2.4105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5352_spg1

Decomposition

Cl5F ClF3 HF

Computed at

2021-11-09 05:21:38.611512

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: agm002076992).

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 agm002076992
data_agm002076992
_cell_length_a     4.14472
_cell_length_b     5.36101
_cell_length_c     6.22117
_cell_angle_alpha  81.79634
_cell_angle_beta   79.67799
_cell_angle_gamma  80.74858
_cell_volume       133.30138
_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 0.13998 0.97665 0.90382 1.00000
  H2 H 0.65014 0.97594 0.86887 1.00000
  Cl1 Cl 0.17655 0.33636 0.27169 1.00000
  Cl2 Cl 0.04550 0.60344 0.47797 1.00000
  F1 F 0.76286 0.78833 0.30958 1.00000
  F2 F 0.32913 0.97442 0.98606 1.00000
  F3 F 0.31657 0.43923 0.66370 1.00000
  F4 F 0.88270 0.97370 0.78616 1.00000
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