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Cs2Hg(BrF)2

Alexandria ALEX

Alex-ID: agm004540892 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2Hg(BrF)2
Alex-ID
agm004540892
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
220.08
ų
Cell a
5.1030
Å
Cell b
5.1030
Å
Cell c
9.1895
Å
α angle
106.12
°
β angle
106.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg(BrF)2
Cs
2.00 · 28.6%
Hg
1.00 · 14.3%
Br
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8673
eV/atom
Corrected total energy
-21.2758
eV
Raw total energy
-21.2757
eV

Electronic Structure

Indirect band gap
2.0770
eV
Direct band gap
2.7047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Cs2Hg(BrF)2

Computed at

2022-06-22 03:02:26.824107

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: agm004540892).

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 agm004540892
data_agm004540892
_cell_length_a     5.10297
_cell_length_b     5.10297
_cell_length_c     9.18955
_cell_angle_alpha  106.12004
_cell_angle_beta   106.12004
_cell_angle_gamma  90.00000
_cell_volume       220.07904
_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 0.38560 0.38560 0.77120 1.00000
  Cs2 Cs 0.61440 0.61440 0.22880 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.15581 0.15581 0.31162 1.00000
  Br2 Br 0.84419 0.84419 0.68838 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.00000 1.00000
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