Navigation

HEAS Data Platform · Materials Science Database

Rb2Cu2AgF7

Alexandria ALEX

Alex-ID: agm004591997 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2Cu2AgF7
Alex-ID
agm004591997
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.04
ų
Cell a
4.1232
Å
Cell b
4.1232
Å
Cell c
11.2119
Å
α angle
79.39
°
β angle
79.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cu2AgF7
Rb
2.00 · 16.7%
Cu
2.00 · 16.7%
Ag
1.00 · 8.3%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-2.1069
eV/atom
Corrected total energy
-48.3327
eV
Raw total energy
-48.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
3.2537
Total magnetisation
1.9084
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Rb2CuAgF6 CuAg4F5 RbCuF3

Computed at

2022-06-25 10:53:50.509655

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: agm004591997).

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 agm004591997
data_agm004591997
_cell_length_a     4.12321
_cell_length_b     4.12321
_cell_length_c     11.21195
_cell_angle_alpha  79.39309
_cell_angle_beta   79.39309
_cell_angle_gamma  89.99867
_cell_volume       184.04132
_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 0.81709 0.81709 0.36492 1.00000
  Rb2 Rb 0.18291 0.18291 0.63508 1.00000
  Cu1 Cu 0.59196 0.59196 0.81758 1.00000
  Cu2 Cu 0.40804 0.40804 0.18242 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.31462 0.31462 0.36951 1.00000
  F3 F 0.68538 0.68538 0.63049 1.00000
  F4 F 0.91079 0.41081 0.17722 1.00000
  F5 F 0.41081 0.91079 0.17722 1.00000
  F6 F 0.58919 0.08921 0.82278 1.00000
  F7 F 0.08921 0.58919 0.82278 1.00000
Get direct link