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Ag2Hg(BrF)2

Alexandria ALEX

Alex-ID: agm004540862 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Hg(BrF)2
Alex-ID
agm004540862
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.44
ų
Cell a
3.8720
Å
Cell b
6.9053
Å
Cell c
6.3472
Å
α angle
68.29
°
β angle
72.24
°
γ angle
73.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Hg(BrF)2
Ag
2.00 · 28.6%
Hg
1.00 · 14.3%
Br
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.8612
eV/atom
Corrected total energy
-18.2788
eV
Raw total energy
-18.2788
eV

Electronic Structure

Indirect band gap
0.3268
eV
Direct band gap
0.3419
eV
DOS at Fermi level
0.3367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_142_spg12

Decomposition

AgBr HgF2

Computed at

2022-06-22 03:10:46.256621

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: agm004540862).

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 agm004540862
data_agm004540862
_cell_length_a     3.87202
_cell_length_b     6.90535
_cell_length_c     6.34721
_cell_angle_alpha  68.29272
_cell_angle_beta   72.24077
_cell_angle_gamma  73.71806
_cell_volume       147.44419
_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
  Ag1 Ag 0.14930 0.40444 0.29696 1.00000
  Ag2 Ag 0.85070 0.59556 0.70304 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.57462 0.20248 0.64829 1.00000
  Br2 Br 0.42538 0.79752 0.35171 1.00000
  F1 F 0.19750 0.68455 0.92044 1.00000
  F2 F 0.80250 0.31545 0.07956 1.00000
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