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H(Cl3F)2

Alexandria ALEX

Alex-ID: agm005672785 · Space group: P1 (#1)

Basic Information

Formula
H(Cl3F)2
Alex-ID
agm005672785
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.02
ų
Cell a
6.9159
Å
Cell b
7.4492
Å
Cell c
8.4714
Å
α angle
118.62
°
β angle
127.62
°
γ angle
94.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H(Cl3F)2
H
1.00 · 11.1%
Cl
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
-0.6781
eV/atom
Corrected total energy
-19.7064
eV
Raw total energy
-19.7064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2617_spg1

Decomposition

HCl2F Cl5F HF

Computed at

2023-07-07 14:57:15.941179

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: agm005672785).

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 agm005672785
data_agm005672785
_cell_length_a     6.91595
_cell_length_b     7.44918
_cell_length_c     8.47136
_cell_angle_alpha  118.62148
_cell_angle_beta   127.61857
_cell_angle_gamma  94.00426
_cell_volume       259.01780
_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 0.97988 0.90738 0.94833 1.00000
  Cl1 Cl 0.93798 0.62678 0.20750 1.00000
  Cl2 Cl 0.10183 0.33187 0.71605 1.00000
  Cl3 Cl 0.77806 0.60418 0.57228 1.00000
  Cl4 Cl 0.69013 0.25723 0.49403 1.00000
  Cl5 Cl 0.28828 0.91063 0.59787 1.00000
  Cl6 Cl 0.08728 0.11213 0.16634 1.00000
  F1 F 0.57067 0.96236 0.39703 1.00000
  F2 F 0.56589 0.28743 0.90057 1.00000
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