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CaF

Alexandria ALEX

Alex-ID: agm004445283 · Space group: I4/m (#87)

Basic Information

Formula
CaF
Alex-ID
agm004445283
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
362.94
ų
Cell a
9.5680
Å
Cell b
9.5680
Å
Cell c
3.9646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaF
Ca
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-2.9752
eV/atom
Corrected total energy
-74.9836
eV
Raw total energy
-74.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.6226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2262_spg87

Decomposition

CaF2 Ca

Computed at

2022-05-30 04:22:47.494378

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: agm004445283).

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 agm004445283
data_agm004445283
_cell_length_a     9.56799
_cell_length_b     9.56799
_cell_length_c     3.96457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       362.94235
_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 0.42180 0.22661 0.00000 1.00000
  Ca2 Ca 0.57820 0.77339 0.00000 1.00000
  Ca3 Ca 0.77339 0.42180 0.00000 1.00000
  Ca4 Ca 0.22661 0.57820 0.00000 1.00000
  Ca5 Ca 0.92180 0.72661 0.50000 1.00000
  Ca6 Ca 0.07820 0.27339 0.50000 1.00000
  Ca7 Ca 0.27339 0.92180 0.50000 1.00000
  Ca8 Ca 0.72661 0.07820 0.50000 1.00000
  F1 F 0.33754 0.79425 0.00000 1.00000
  F2 F 0.66246 0.20575 0.00000 1.00000
  F3 F 0.20575 0.33754 0.00000 1.00000
  F4 F 0.79425 0.66246 0.00000 1.00000
  F5 F 0.83754 0.29425 0.50000 1.00000
  F6 F 0.16246 0.70575 0.50000 1.00000
  F7 F 0.70575 0.83754 0.50000 1.00000
  F8 F 0.29425 0.16246 0.50000 1.00000
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