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CdHgF

Alexandria ALEX

Alex-ID: agm002061663 · Space group: Immm (#71)

Basic Information

Formula
CdHgF
Alex-ID
agm002061663
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
250.50
ų
Cell a
4.4064
Å
Cell b
3.9772
Å
Cell c
14.9546
Å
α angle
90.00
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHgF
F
4.00 · 33.3%
Hg
4.00 · 33.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-1.1566
eV/atom
Corrected total energy
-24.6999
eV
Raw total energy
-24.6999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.3365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2894_spg139

Decomposition

Cd Hg CdF2

Computed at

2021-10-25 09:35:37

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: agm002061663).

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 agm002061663
data_agm002061663
_cell_length_a     4.40642
_cell_length_b     3.97721
_cell_length_c     14.95464
_cell_angle_alpha  90.00000
_cell_angle_beta   107.09706
_cell_angle_gamma  90.00000
_cell_volume       250.50175
_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
  F1 F 0.75649 0.00000 0.25665 1.00000
  F2 F 0.24351 0.00000 0.74335 1.00000
  F3 F 0.75649 0.50000 0.75665 1.00000
  F4 F 0.24351 0.50000 0.24335 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66322 0.00000 0.66302 1.00000
  Cd2 Cd 0.33678 0.00000 0.33698 1.00000
  Cd3 Cd 0.66322 0.50000 0.16302 1.00000
  Cd4 Cd 0.33678 0.50000 0.83698 1.00000
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