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AgF3

Alexandria ALEX

Alex-ID: agm003296495 · Space group: P2_1/m (#11)

Basic Information

Formula
AgF3
Alex-ID
agm003296495
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
113.17
ų
Cell a
3.1627
Å
Cell b
5.4797
Å
Cell c
6.6098
Å
α angle
98.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgF3
Ag
2.00 · 25.0%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
-1.0822
eV/atom
Corrected total energy
-22.8837
eV
Raw total energy
-22.8837
eV

Electronic Structure

Indirect band gap
0.4754
eV
Direct band gap
0.4970
eV
DOS at Fermi level
-0.6041
Total magnetisation
4.0386
μB

Additional Information

Prototype ID

AB3_57_spg11

Decomposition

AgF3

Computed at

2022-01-17 09:17:58.000663

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: agm003296495).

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 agm003296495
data_agm003296495
_cell_length_a     3.16272
_cell_length_b     5.47972
_cell_length_c     6.60980
_cell_angle_alpha  98.92157
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.16705
_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 0.25000 0.29120 0.72907 1.00000
  Ag2 Ag 0.75000 0.70880 0.27093 1.00000
  F1 F 0.75000 0.24112 0.49761 1.00000
  F2 F 0.75000 0.08513 0.84787 1.00000
  F3 F 0.75000 0.55445 0.83126 1.00000
  F4 F 0.25000 0.75888 0.50239 1.00000
  F5 F 0.25000 0.91487 0.15213 1.00000
  F6 F 0.25000 0.44555 0.16874 1.00000
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