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CrCl2F

Alexandria ALEX

Alex-ID: agm005697792 · Space group: Immm (#71)

Basic Information

Formula
CrCl2F
Alex-ID
agm005697792
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.79
ų
Cell a
3.9188
Å
Cell b
6.9123
Å
Cell c
6.9621
Å
α angle
104.39
°
β angle
106.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCl2F
Cr
2.00 · 25.0%
Cl
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-2.0398
eV/atom
Corrected total energy
-43.4217
eV
Raw total energy
-39.3957
eV

Electronic Structure

Indirect band gap
1.8815
eV
Direct band gap
1.8815
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9998
μB

Additional Information

Prototype ID

ABC2_880_spg44

Decomposition

CrF3 CrCl3

Computed at

2023-07-12 01:22:27.194532

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: agm005697792).

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 agm005697792
data_agm005697792
_cell_length_a     3.91876
_cell_length_b     6.91228
_cell_length_c     6.96213
_cell_angle_alpha  104.38564
_cell_angle_beta   106.34582
_cell_angle_gamma  90.00000
_cell_volume       174.79396
_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
  Cr1 Cr 0.00002 0.75000 0.00000 1.00000
  Cr2 Cr 0.99998 0.25000 1.00000 1.00000
  Cl1 Cl 0.12720 0.56366 0.25440 1.00000
  Cl2 Cl 0.87280 0.43634 0.74560 1.00000
  Cl3 Cl 0.12720 0.06366 0.25440 1.00000
  Cl4 Cl 0.87280 0.93634 0.74560 1.00000
  F1 F 0.50002 0.25000 1.00000 1.00000
  F2 F 0.49998 0.75000 0.00000 1.00000
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