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CaF5

Alexandria ALEX

Alex-ID: agm005545962 · Space group: P1 (#1)

Basic Information

Formula
CaF5
Alex-ID
agm005545962
Elements
2
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.24
ų
Cell a
3.8932
Å
Cell b
3.8429
Å
Cell c
8.0129
Å
α angle
100.96
°
β angle
101.97
°
γ angle
119.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaF5
Ca
1.00 · 16.7%
F
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-2.2278
eV/atom
Corrected total energy
-22.4716
eV
Raw total energy
-22.4716
eV

Electronic Structure

Indirect band gap
1.1576
eV
Direct band gap
1.2063
eV
DOS at Fermi level
-0.0072
Total magnetisation
1.0526
μB

Additional Information

Prototype ID

AB5_349_spg1

Decomposition

CaF4 Ca2F13

Computed at

2023-05-29 05:46:35.617720

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: agm005545962).

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 agm005545962
data_agm005545962
_cell_length_a     3.89325
_cell_length_b     3.84290
_cell_length_c     8.01291
_cell_angle_alpha  100.95878
_cell_angle_beta   101.97124
_cell_angle_gamma  119.19189
_cell_volume       96.24278
_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 0.89036 0.03157 0.11033 1.00000
  F1 F 0.38382 0.56444 0.64803 1.00000
  F2 F 0.63502 0.43220 0.21672 1.00000
  F3 F 0.69227 0.99960 0.77754 1.00000
  F4 F 0.07841 0.00552 0.39940 1.00000
  F5 F 0.15345 0.63333 0.01466 1.00000
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