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ClF

Alexandria ALEX

Alex-ID: agm004445182 · Space group: I-43m (#217)

Basic Information

Formula
ClF
Alex-ID
agm004445182
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
466.42
ų
Cell a
7.7552
Å
Cell b
7.7552
Å
Cell c
7.7552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ClF
Cl
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.8077
eV/atom
Corrected total energy
-34.3183
eV
Raw total energy
-34.3183
eV

Electronic Structure

Indirect band gap
2.0625
eV
Direct band gap
2.0625
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6721
μB

Additional Information

Prototype ID

AB_2345_spg217

Decomposition

Cl5F ClF3

Computed at

2022-05-30 04:23:51.361521

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: agm004445182).

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 agm004445182
data_agm004445182
_cell_length_a     7.75520
_cell_length_b     7.75520
_cell_length_c     7.75520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.42222
_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
  Cl1 Cl 0.25691 0.25691 0.25691 1.00000
  Cl2 Cl 0.25691 0.74309 0.74309 1.00000
  Cl3 Cl 0.74309 0.25691 0.74309 1.00000
  Cl4 Cl 0.74309 0.74309 0.25691 1.00000
  Cl5 Cl 0.75691 0.75691 0.75691 1.00000
  Cl6 Cl 0.75691 0.24309 0.24309 1.00000
  Cl7 Cl 0.24309 0.75691 0.24309 1.00000
  Cl8 Cl 0.24309 0.24309 0.75691 1.00000
  F1 F 0.13359 0.13359 0.13359 1.00000
  F2 F 0.13359 0.86641 0.86641 1.00000
  F3 F 0.86641 0.13359 0.86641 1.00000
  F4 F 0.86641 0.86641 0.13359 1.00000
  F5 F 0.63359 0.63359 0.63359 1.00000
  F6 F 0.63359 0.36641 0.36641 1.00000
  F7 F 0.36641 0.63359 0.36641 1.00000
  F8 F 0.36641 0.36641 0.63359 1.00000
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