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Rb2AgF3

Alexandria ALEX

Alex-ID: agm090364797 · Space group: Immm (#71)

Basic Information

Formula
Rb2AgF3
Alex-ID
agm090364797
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.17
ų
Cell a
7.9470
Å
Cell b
7.9470
Å
Cell c
3.7925
Å
α angle
76.26
°
β angle
103.74
°
γ angle
146.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AgF3
Rb
2.00 · 33.3%
Ag
1.00 · 16.7%
F
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-2.3247
eV/atom
Corrected total energy
-22.9964
eV
Raw total energy
-22.9964
eV

Electronic Structure

Indirect band gap
1.5392
eV
Direct band gap
2.5899
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_493_spg1

Decomposition

Rb2Ag2F5 Ag2F RbF

Computed at

2025-04-13 22:01:15

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: agm090364797).

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 agm090364797
data_agm090364797
_cell_length_a     7.94704
_cell_length_b     7.94704
_cell_length_c     3.79253
_cell_angle_alpha  76.25618
_cell_angle_beta   103.74382
_cell_angle_gamma  146.17098
_cell_volume       129.16745
_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
  Rb1 Rb 0.15061 0.84939 0.15019 1.00000
  Rb2 Rb 0.84939 0.15061 0.84981 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  F1 F 0.34058 0.65942 0.33992 1.00000
  F2 F 0.65942 0.34058 0.66008 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
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