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CaY2F8

Alexandria ALEX

Alex-ID: agm002149209 · Space group: Fmm2 (#42)

Basic Information

Formula
CaY2F8
Alex-ID
agm002149209
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
166.23
ų
Cell a
5.5541
Å
Cell b
5.5440
Å
Cell c
6.8959
Å
α angle
117.57
°
β angle
117.62
°
γ angle
81.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2F8
Y
2.00 · 18.2%
Ca
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-4.3783
eV/atom
Corrected total energy
-74.4539
eV
Raw total energy
-74.4538
eV

Electronic Structure

Indirect band gap
7.2649
eV
Direct band gap
7.2869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1740
μB

Additional Information

Prototype ID

AB2C8_126_spg42

Decomposition

YF3 CaF2

Computed at

2023-03-25 16:30:17.984072

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: agm002149209).

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 agm002149209
data_agm002149209
_cell_length_a     5.55408
_cell_length_b     5.54404
_cell_length_c     6.89590
_cell_angle_alpha  117.57246
_cell_angle_beta   117.62105
_cell_angle_gamma  81.30018
_cell_volume       166.22828
_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
  Y1 Y 0.72903 0.72900 0.45163 1.00000
  Y2 Y 0.36834 0.36826 0.73020 1.00000
  Ca1 Ca 0.95840 0.95866 0.09089 1.00000
  F1 F 0.10895 0.72242 0.80976 1.00000
  F2 F 0.57511 0.57575 0.62742 1.00000
  F3 F 0.69642 0.69813 0.09085 1.00000
  F4 F 0.40627 0.40401 0.09098 1.00000
  F5 F 0.00451 0.39102 0.37204 1.00000
  F6 F 0.39029 0.00381 0.37202 1.00000
  F7 F 0.72363 0.11003 0.80976 1.00000
  F8 F 0.03905 0.03892 0.55445 1.00000
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