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CaFeF4

Alexandria ALEX

Alex-ID: agm002147995 · Space group: C2/c (#15)

Basic Information

Formula
CaFeF4
Alex-ID
agm002147995
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
160.74
ų
Cell a
5.4471
Å
Cell b
5.3376
Å
Cell c
6.8555
Å
α angle
64.44
°
β angle
63.98
°
γ angle
83.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeF4
Ca
2.00 · 16.7%
Fe
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-3.4694
eV/atom
Corrected total energy
-73.9272
eV
Raw total energy
-68.4612
eV

Electronic Structure

Indirect band gap
3.6600
eV
Direct band gap
3.6867
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_34_spg15

Decomposition

FeF2 CaF2

Computed at

2018-06-12 18:43:09

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: agm002147995).

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 agm002147995
data_agm002147995
_cell_length_a     5.44711
_cell_length_b     5.33765
_cell_length_c     6.85552
_cell_angle_alpha  64.43637
_cell_angle_beta   63.98044
_cell_angle_gamma  83.87863
_cell_volume       160.74336
_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 0.36511 0.61510 0.26983 1.00000
  Ca2 Ca 0.63489 0.38490 0.73018 1.00000
  Fe1 Fe 0.90486 0.15469 0.19065 1.00000
  Fe2 Fe 0.09514 0.84531 0.80936 1.00000
  F1 F 0.21783 0.46272 0.05652 1.00000
  F2 F 0.05647 0.22483 0.57509 1.00000
  F3 F 0.36840 0.70005 0.57516 1.00000
  F4 F 0.72573 0.98068 0.05657 1.00000
  F5 F 0.27427 0.01932 0.94344 1.00000
  F6 F 0.63159 0.29996 0.42485 1.00000
  F7 F 0.94353 0.77516 0.42493 1.00000
  F8 F 0.78217 0.53728 0.94349 1.00000
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