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Ag2H5F2

Alexandria ALEX

Alex-ID: agm007017031 · Space group: C2 (#5)

Basic Information

Formula
Ag2H5F2
Alex-ID
agm007017031
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
113.47
ų
Cell a
5.4110
Å
Cell b
5.4110
Å
Cell c
8.0168
Å
α angle
78.86
°
β angle
78.86
°
γ angle
29.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2H5F2
Ag
2.00 · 22.2%
H
5.00 · 55.6%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
-0.6334
eV/atom
Corrected total energy
-30.4429
eV
Raw total energy
-30.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

H9F HF Ag

Computed at

2024-10-21 22:00:53.588992

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: agm007017031).

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 agm007017031
data_agm007017031
_cell_length_a     5.41100
_cell_length_b     5.41100
_cell_length_c     8.01682
_cell_angle_alpha  78.85899
_cell_angle_beta   78.85899
_cell_angle_gamma  29.56341
_cell_volume       113.47349
_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 0.59159 0.18601 0.91433 1.00000
  Ag2 Ag 0.81399 0.40841 0.08567 1.00000
  H1 H 0.19491 0.52967 0.46228 1.00000
  H2 H 0.47033 0.80509 0.53772 1.00000
  H3 H 0.38689 0.98119 0.17711 1.00000
  H4 H 0.01881 0.61311 0.82289 1.00000
  H5 H 0.20255 0.79745 0.00000 1.00000
  F1 F 0.78667 0.46518 0.57441 1.00000
  F2 F 0.53482 0.21333 0.42559 1.00000
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