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Cs3HgF3

Alexandria ALEX

Alex-ID: agm005402295 · Space group: Pm-3n (#223)

Basic Information

Formula
Cs3HgF3
Alex-ID
agm005402295
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
542.28
ų
Cell a
8.1547
Å
Cell b
8.1547
Å
Cell c
8.1547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HgF3
Cs
6.00 · 42.9%
Hg
2.00 · 14.3%
F
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-2.3871
eV/atom
Corrected total energy
-47.8028
eV
Raw total energy
-47.8028
eV

Electronic Structure

Indirect band gap
3.8508
eV
Direct band gap
4.1246
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Hg CsF

Computed at

2022-10-07 10:22:35

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: agm005402295).

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 agm005402295
data_agm005402295
_cell_length_a     8.15471
_cell_length_b     8.15471
_cell_length_c     8.15471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.28176
_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 0.00000 0.25000 0.50000 1.00000
  Cs2 Cs 0.00000 0.75000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.75000 1.00000
  Cs4 Cs 0.75000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.00000 0.25000 1.00000
  Cs6 Cs 0.25000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.00000 0.50000 1.00000
  F2 F 0.00000 0.50000 0.25000 1.00000
  F3 F 0.50000 0.75000 0.00000 1.00000
  F4 F 0.75000 0.00000 0.50000 1.00000
  F5 F 0.00000 0.50000 0.75000 1.00000
  F6 F 0.50000 0.25000 0.00000 1.00000
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