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CsHgF2

Alexandria ALEX

Alex-ID: agm005802730 · Space group: Imma (#74)

Basic Information

Formula
CsHgF2
Alex-ID
agm005802730
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
206.97
ų
Cell a
5.1694
Å
Cell b
5.6483
Å
Cell c
8.0503
Å
α angle
110.41
°
β angle
108.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHgF2
Cs
2.00 · 25.0%
Hg
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
-1.9331
eV/atom
Corrected total energy
-23.5817
eV
Raw total energy
-23.5817
eV

Electronic Structure

Indirect band gap
0.2014
eV
Direct band gap
0.2169
eV
DOS at Fermi level
2.2076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9042_spg74

Decomposition

Cs2HgF4 Hg

Computed at

2023-07-12 01:45:54.849510

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: agm005802730).

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 agm005802730
data_agm005802730
_cell_length_a     5.16935
_cell_length_b     5.64830
_cell_length_c     8.05027
_cell_angle_alpha  110.40833
_cell_angle_beta   108.72657
_cell_angle_gamma  90.00008
_cell_volume       206.96982
_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
  Cs1 Cs 0.54246 0.91873 0.57087 1.00000
  Cs2 Cs 0.04248 0.41873 0.57088 1.00000
  Hg1 Hg 0.04244 0.91873 0.07087 1.00000
  Hg2 Hg 0.04246 0.41874 0.07088 1.00000
  F1 F 0.13245 0.03633 0.81019 1.00000
  F2 F 0.95246 0.80113 0.33156 1.00000
  F3 F 0.39314 0.30113 0.33155 1.00000
  F4 F 0.69178 0.53633 0.81020 1.00000
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