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CdH2F4

Alexandria ALEX

Alex-ID: agm003451982 · Space group: R-3m (#166)

Basic Information

Formula
CdH2F4
Alex-ID
agm003451982
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
78.10
ų
Cell a
4.1279
Å
Cell b
4.1279
Å
Cell c
5.8042
Å
α angle
69.17
°
β angle
69.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH2F4
Cd
1.00 · 14.3%
H
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-2.0667
eV/atom
Corrected total energy
-27.5523
eV
Raw total energy
-27.5523
eV

Electronic Structure

Indirect band gap
3.8513
eV
Direct band gap
4.2548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1266_spg166

Decomposition

CdH6F8 CdF2

Computed at

2022-02-17 16:01:35.985615

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: agm003451982).

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 agm003451982
data_agm003451982
_cell_length_a     4.12791
_cell_length_b     4.12791
_cell_length_c     5.80416
_cell_angle_alpha  69.16984
_cell_angle_beta   69.16984
_cell_angle_gamma  60.00000
_cell_volume       78.09702
_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 0.79500 0.79500 0.61499 1.00000
  H2 H 0.20500 0.20500 0.38501 1.00000
  F1 F 0.71221 0.71221 0.86338 1.00000
  F2 F 0.86095 0.86095 0.41716 1.00000
  F3 F 0.28779 0.28779 0.13662 1.00000
  F4 F 0.13905 0.13905 0.58284 1.00000
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