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Ca2CuF8

Alexandria ALEX

Alex-ID: agm003527770 · Space group: C2/m (#12)

Basic Information

Formula
Ca2CuF8
Alex-ID
agm003527770
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.15
ų
Cell a
4.2551
Å
Cell b
4.8000
Å
Cell c
7.1158
Å
α angle
109.25
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CuF8
Ca
2.00 · 18.2%
Cu
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-2.8385
eV/atom
Corrected total energy
-50.7519
eV
Raw total energy
-50.7519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1040
eV
DOS at Fermi level
2.1601
Total magnetisation
1.0502
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

CaCu2F8 CaF4 CaF2

Computed at

2022-03-15 05:26:02.821391

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: agm003527770).

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 agm003527770
data_agm003527770
_cell_length_a     4.25508
_cell_length_b     4.80003
_cell_length_c     7.11575
_cell_angle_alpha  109.24566
_cell_angle_beta   107.39697
_cell_angle_gamma  90.00000
_cell_volume       130.15117
_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 0.83354 0.33450 0.66709 1.00000
  Ca2 Ca 0.16646 0.66550 0.33291 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  F1 F 0.39951 0.63475 0.79901 1.00000
  F2 F 0.61402 0.88335 0.22805 1.00000
  F3 F 0.77422 0.76200 0.54844 1.00000
  F4 F 0.99747 0.25094 0.99494 1.00000
  F5 F 0.22578 0.23800 0.45156 1.00000
  F6 F 0.38598 0.11665 0.77195 1.00000
  F7 F 0.60049 0.36525 0.20099 1.00000
  F8 F 0.00253 0.74906 0.00506 1.00000
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