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CaCe2F8

Alexandria ALEX

Alex-ID: agm079193422 · Space group: C2/m (#12)

Basic Information

Formula
CaCe2F8
Alex-ID
agm079193422
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.06
ų
Cell a
7.5675
Å
Cell b
7.5675
Å
Cell c
5.6774
Å
α angle
70.49
°
β angle
109.51
°
γ angle
150.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe2F8
Ca
1.00 · 9.1%
Ce
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-4.2790
eV/atom
Corrected total energy
-72.3027
eV
Raw total energy
-72.3027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.1362
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C8_3340_spg12

Decomposition

CeF3 CaF2

Computed at

2025-01-09 12:53:08

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: agm079193422).

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 agm079193422
data_agm079193422
_cell_length_a     7.56752
_cell_length_b     7.56752
_cell_length_c     5.67739
_cell_angle_alpha  70.49052
_cell_angle_beta   109.50948
_cell_angle_gamma  150.10400
_cell_volume       152.06426
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.32864 0.67136 0.32092 1.00000
  Ce2 Ce 0.67136 0.32864 0.67908 1.00000
  F1 F 0.46709 0.53291 0.19654 1.00000
  F2 F 0.53291 0.46709 0.80346 1.00000
  F3 F 0.90464 0.09536 0.56512 1.00000
  F4 F 0.09536 0.90464 0.43488 1.00000
  F5 F 0.71619 0.28381 0.31765 1.00000
  F6 F 0.28381 0.71619 0.68235 1.00000
  F7 F 0.82806 0.17194 0.03835 1.00000
  F8 F 0.17194 0.82806 0.96165 1.00000
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