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Cr2Cl3F

Alexandria ALEX

Alex-ID: agm005691808 · Space group: C2/m (#12)

Basic Information

Formula
Cr2Cl3F
Alex-ID
agm005691808
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.20
ų
Cell a
6.5032
Å
Cell b
6.8120
Å
Cell c
7.7469
Å
α angle
116.08
°
β angle
97.27
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Cl3F
Cr
4.00 · 33.3%
Cl
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8620
eV/atom
Corrected total energy
-71.2012
eV
Raw total energy
-63.1492
eV

Electronic Structure

Indirect band gap
2.1117
eV
Direct band gap
2.2130
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C3_2412_spg12

Decomposition

Cr2Cl3F

Computed at

2023-08-17 20:51:39.105244

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: agm005691808).

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 agm005691808
data_agm005691808
_cell_length_a     6.50322
_cell_length_b     6.81204
_cell_length_c     7.74688
_cell_angle_alpha  116.08350
_cell_angle_beta   97.26713
_cell_angle_gamma  89.90964
_cell_volume       305.19702
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.77771 0.16977 0.83571 1.00000
  Cl2 Cl 0.77772 0.66658 0.83575 1.00000
  Cl3 Cl 0.77263 0.15936 0.31806 1.00000
  Cl4 Cl 0.22737 0.84064 0.68194 1.00000
  Cl5 Cl 0.22229 0.83023 0.16429 1.00000
  Cl6 Cl 0.22228 0.33342 0.16425 1.00000
  F1 F 0.12365 0.31578 0.63192 1.00000
  F2 F 0.87635 0.68422 0.36808 1.00000
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