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Cs3HgF6

Alexandria ALEX

Alex-ID: agm003568632 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs3HgF6
Alex-ID
agm003568632
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
490.10
ų
Cell a
6.9551
Å
Cell b
7.1350
Å
Cell c
9.8766
Å
α angle
90.00
°
β angle
90.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HgF6
Cs
6.00 · 30.0%
Hg
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4174
eV/atom
Corrected total energy
-71.2550
eV
Raw total energy
-71.2550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
11.4204
Total magnetisation
2.0731
μB

Additional Information

Prototype ID

AB3C6_377_spg14

Decomposition

Cs3HgF6

Computed at

2022-03-29 04:41:45.037863

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: agm003568632).

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 agm003568632
data_agm003568632
_cell_length_a     6.95509
_cell_length_b     7.13502
_cell_length_c     9.87663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.62093
_cell_angle_gamma  90.00000
_cell_volume       490.09610
_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 0.51266 0.95792 0.75014 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.48734 0.04208 0.24986 1.00000
  Cs4 Cs 0.01266 0.54208 0.25014 1.00000
  Cs5 Cs 0.00000 0.00000 0.50000 1.00000
  Cs6 Cs 0.98734 0.45792 0.74986 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.74491 0.18064 0.95856 1.00000
  F2 F 0.67568 0.24571 0.55795 1.00000
  F3 F 0.58983 0.45986 0.28549 1.00000
  F4 F 0.41017 0.54014 0.71451 1.00000
  F5 F 0.32432 0.75429 0.44205 1.00000
  F6 F 0.25509 0.81936 0.04144 1.00000
  F7 F 0.24491 0.31936 0.45856 1.00000
  F8 F 0.17568 0.25429 0.05795 1.00000
  F9 F 0.08983 0.04014 0.78549 1.00000
  F10 F 0.91017 0.95986 0.21451 1.00000
  F11 F 0.82432 0.74571 0.94205 1.00000
  F12 F 0.75509 0.68064 0.54144 1.00000
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