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CaYF5

Alexandria ALEX

Alex-ID: agm002148191 · Space group: Pmm2 (#25)

Basic Information

Formula
CaYF5
Alex-ID
agm002148191
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
92.49
ų
Cell a
3.8131
Å
Cell b
3.8794
Å
Cell c
6.2522
Å
α angle
90.01
°
β angle
90.02
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYF5
Y
1.00 · 14.3%
Ca
1.00 · 14.3%
F
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-4.2422
eV/atom
Corrected total energy
-45.2631
eV
Raw total energy
-45.2631
eV

Electronic Structure

Indirect band gap
6.1450
eV
Direct band gap
6.1829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

YF3 CaF2

Computed at

2018-05-29 02:03:18

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: agm002148191).

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 agm002148191
data_agm002148191
_cell_length_a     3.81315
_cell_length_b     3.87937
_cell_length_c     6.25216
_cell_angle_alpha  90.01165
_cell_angle_beta   90.01641
_cell_angle_gamma  89.94787
_cell_volume       92.48567
_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 0.48828 0.50778 0.00002 1.00000
  Ca1 Ca 0.98661 0.89172 0.50011 1.00000
  F1 F 0.48912 0.01314 0.20121 1.00000
  F2 F 0.48828 0.01298 0.79877 1.00000
  F3 F 0.98840 0.51266 0.20111 1.00000
  F4 F 0.98814 0.51225 0.79880 1.00000
  F5 F 0.48776 0.54915 0.49994 1.00000
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