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CdHg2F6

Alexandria ALEX

Alex-ID: agm003485403 · Space group: P2_1/c (#14)

Basic Information

Formula
CdHg2F6
Alex-ID
agm003485403
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
327.29
ų
Cell a
6.1847
Å
Cell b
5.6053
Å
Cell c
9.4540
Å
α angle
90.00
°
β angle
93.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHg2F6
Cd
2.00 · 11.1%
Hg
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-1.9342
eV/atom
Corrected total energy
-55.1532
eV
Raw total energy
-55.1532
eV

Electronic Structure

Indirect band gap
1.4646
eV
Direct band gap
1.5424
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

HgF2 CdF2

Computed at

2022-02-24 14:32:10.048102

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: agm003485403).

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 agm003485403
data_agm003485403
_cell_length_a     6.18467
_cell_length_b     5.60530
_cell_length_c     9.45404
_cell_angle_alpha  90.00000
_cell_angle_beta   93.01896
_cell_angle_gamma  90.00000
_cell_volume       327.28786
_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 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.99507 0.49284 0.80555 1.00000
  Hg2 Hg 0.50493 0.99284 0.69445 1.00000
  Hg3 Hg 0.49507 0.00716 0.30555 1.00000
  Hg4 Hg 0.00493 0.50716 0.19445 1.00000
  F1 F 0.83426 0.78448 0.32545 1.00000
  F2 F 0.83657 0.77312 0.66496 1.00000
  F3 F 0.82385 0.68303 0.99701 1.00000
  F4 F 0.67615 0.18303 0.50299 1.00000
  F5 F 0.66343 0.27312 0.83504 1.00000
  F6 F 0.66574 0.28448 0.17455 1.00000
  F7 F 0.16574 0.21552 0.67455 1.00000
  F8 F 0.16343 0.22688 0.33504 1.00000
  F9 F 0.17615 0.31697 0.00299 1.00000
  F10 F 0.32385 0.81697 0.49701 1.00000
  F11 F 0.33657 0.72688 0.16496 1.00000
  F12 F 0.33426 0.71552 0.82545 1.00000
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