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ReAg2F6

Alexandria ALEX

Alex-ID: agm005640058 · Space group: Pnnm (#58)

Basic Information

Formula
ReAg2F6
Alex-ID
agm005640058
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
342.81
ų
Cell a
6.1992
Å
Cell b
6.0431
Å
Cell c
9.1508
Å
α angle
90.00
°
β angle
90.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAg2F6
Re
2.00 · 11.1%
Ag
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-1.8947
eV/atom
Corrected total energy
-87.4527
eV
Raw total energy
-87.4527
eV

Electronic Structure

Indirect band gap
1.1179
eV
Direct band gap
1.1179
eV
DOS at Fermi level
-0.0261
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

ReAgF6 Ag

Computed at

2023-07-07 03:58:29.276378

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: agm005640058).

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 agm005640058
data_agm005640058
_cell_length_a     6.19921
_cell_length_b     6.04310
_cell_length_c     9.15082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05864
_cell_angle_gamma  90.00000
_cell_volume       342.81140
_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
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.99970 0.49958 0.78908 1.00000
  Ag2 Ag 0.50030 0.99958 0.71092 1.00000
  Ag3 Ag 0.49970 0.00042 0.28908 1.00000
  Ag4 Ag 0.00030 0.50042 0.21092 1.00000
  F1 F 0.86348 0.81445 0.34578 1.00000
  F2 F 0.86368 0.81374 0.65376 1.00000
  F3 F 0.77379 0.67009 0.99981 1.00000
  F4 F 0.72621 0.17009 0.50019 1.00000
  F5 F 0.63632 0.31374 0.84624 1.00000
  F6 F 0.63652 0.31445 0.15422 1.00000
  F7 F 0.13652 0.18555 0.65422 1.00000
  F8 F 0.13632 0.18626 0.34624 1.00000
  F9 F 0.22621 0.32991 0.00019 1.00000
  F10 F 0.27379 0.82991 0.49981 1.00000
  F11 F 0.36368 0.68626 0.15376 1.00000
  F12 F 0.36348 0.68555 0.84578 1.00000
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