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ClF3

Alexandria ALEX

Alex-ID: agm002828367 · Space group: I-42d (#122)

Basic Information

Formula
ClF3
Alex-ID
agm002828367
Elements
2
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
118.53
ų
Cell a
4.2196
Å
Cell b
4.2196
Å
Cell c
7.2951
Å
α angle
73.19
°
β angle
73.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ClF3
F
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8984
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-12.9271
eV
Raw total energy
-12.9271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7814
Total magnetisation
1.7040
μB

Additional Information

Prototype ID

AB3_577_spg122

Decomposition

ClF3

Computed at

2015-11-22 08:26:50

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: agm002828367).

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 agm002828367
data_agm002828367
_cell_length_a     4.21956
_cell_length_b     4.21956
_cell_length_c     7.29509
_cell_angle_alpha  73.18960
_cell_angle_beta   73.18960
_cell_angle_gamma  90.00000
_cell_volume       118.52605
_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
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
  F3 F 0.74109 0.12500 0.25000 1.00000
  F4 F 0.00891 0.62500 0.25000 1.00000
  F5 F 0.37500 0.25891 0.75000 1.00000
  F6 F 0.87500 0.99109 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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