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AgHg2F

Alexandria ALEX

Alex-ID: agm005599883 · Space group: P2_1/c (#14)

Basic Information

Formula
AgHg2F
Alex-ID
agm005599883
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
375.50
ų
Cell a
5.7690
Å
Cell b
6.4723
Å
Cell c
10.1319
Å
α angle
96.98
°
β angle
90.05
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg2F
Ag
4.00 · 25.0%
Hg
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.6117
eV/atom
Corrected total energy
-29.7615
eV
Raw total energy
-29.7615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4604
eV
DOS at Fermi level
1.6821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7606_spg14

Decomposition

HgF Ag Hg

Computed at

2023-07-12 03:40:33.718782

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: agm005599883).

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 agm005599883
data_agm005599883
_cell_length_a     5.76897
_cell_length_b     6.47227
_cell_length_c     10.13189
_cell_angle_alpha  96.98066
_cell_angle_beta   90.04562
_cell_angle_gamma  89.96535
_cell_volume       375.50323
_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 0.04922 0.32799 0.40188 1.00000
  Ag2 Ag 0.95078 0.67201 0.59812 1.00000
  Ag3 Ag 0.54904 0.17236 0.09793 1.00000
  Ag4 Ag 0.45096 0.82764 0.90207 1.00000
  Hg1 Hg 0.15541 0.90942 0.12284 1.00000
  Hg2 Hg 0.84459 0.09058 0.87716 1.00000
  Hg3 Hg 0.65481 0.59055 0.37733 1.00000
  Hg4 Hg 0.34519 0.40945 0.62267 1.00000
  Hg5 Hg 0.23901 0.41018 0.93114 1.00000
  Hg6 Hg 0.76099 0.58982 0.06886 1.00000
  Hg7 Hg 0.73965 0.08984 0.56837 1.00000
  Hg8 Hg 0.26035 0.91016 0.43163 1.00000
  F1 F 0.66899 0.59798 0.75411 1.00000
  F2 F 0.33101 0.40202 0.24589 1.00000
  F3 F 0.16871 0.90183 0.74610 1.00000
  F4 F 0.83129 0.09817 0.25390 1.00000
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