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CdH6F8

Alexandria ALEX

Alex-ID: agm007348422 · Space group: R-3 (#148)

Basic Information

Formula
CdH6F8
Alex-ID
agm007348422
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
190.49
ų
Cell a
6.3551
Å
Cell b
6.3551
Å
Cell c
6.3551
Å
α angle
62.22
°
β angle
62.22
°
γ angle
62.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6F8
Cd
1.00 · 6.7%
H
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0103
eV/atom
Corrected total energy
-61.8808
eV
Raw total energy
-61.8808
eV

Electronic Structure

Indirect band gap
5.8406
eV
Direct band gap
5.8602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

CdH6F8

Computed at

2025-02-24 10:49:47

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: agm007348422).

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 agm007348422
data_agm007348422
_cell_length_a     6.35507
_cell_length_b     6.35507
_cell_length_c     6.35507
_cell_angle_alpha  62.22203
_cell_angle_beta   62.22203
_cell_angle_gamma  62.22203
_cell_volume       190.49244
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22683 0.46572 0.06041 1.00000
  H2 H 0.46572 0.06041 0.22683 1.00000
  H3 H 0.06041 0.22683 0.46572 1.00000
  H4 H 0.77317 0.53428 0.93959 1.00000
  H5 H 0.53428 0.93959 0.77317 1.00000
  H6 H 0.93959 0.77317 0.53428 1.00000
  F1 F 0.24975 0.24975 0.24975 1.00000
  F2 F 0.75025 0.75025 0.75025 1.00000
  F3 F 0.36847 0.08391 0.79085 1.00000
  F4 F 0.08391 0.79085 0.36847 1.00000
  F5 F 0.79085 0.36847 0.08391 1.00000
  F6 F 0.63153 0.91609 0.20915 1.00000
  F7 F 0.91609 0.20915 0.63153 1.00000
  F8 F 0.20915 0.63153 0.91609 1.00000
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