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CaClF2

Alexandria ALEX

Alex-ID: agm002060892 · Space group: Cm (#8)

Basic Information

Formula
CaClF2
Alex-ID
agm002060892
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
168.17
ų
Cell a
4.3492
Å
Cell b
6.3419
Å
Cell c
7.0638
Å
α angle
70.14
°
β angle
72.25
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaClF2
Ca
2.00 · 25.0%
F
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-3.2062
eV/atom
Corrected total energy
-37.8439
eV
Raw total energy
-37.8439
eV

Electronic Structure

Indirect band gap
2.8238
eV
Direct band gap
2.9928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_628_spg8

Decomposition

CaCl4 Cl5F CaF2

Computed at

2021-10-24 22:19:22

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: agm002060892).

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 agm002060892
data_agm002060892
_cell_length_a     4.34924
_cell_length_b     6.34186
_cell_length_c     7.06384
_cell_angle_alpha  70.13863
_cell_angle_beta   72.25327
_cell_angle_gamma  69.92747
_cell_volume       168.16514
_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
  Ca1 Ca 0.17910 0.03564 0.33946 1.00000
  Ca2 Ca 0.96604 0.79304 0.00459 1.00000
  F1 F 0.08783 0.40427 0.15032 1.00000
  F2 F 0.04909 0.96023 0.67393 1.00000
  F3 F 0.40807 0.83607 0.07814 1.00000
  F4 F 0.74369 0.97529 0.26990 1.00000
  Cl1 Cl 0.40338 0.45056 0.48863 1.00000
  Cl2 Cl 0.27244 0.39528 0.79974 1.00000
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