Navigation

HEAS Data Platform · Materials Science Database

ReAgF6

Alexandria ALEX

Alex-ID: agm076136319 · Space group: C2 (#5)

Basic Information

Formula
ReAgF6
Alex-ID
agm076136319
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
134.12
ų
Cell a
5.2629
Å
Cell b
5.3193
Å
Cell c
5.4693
Å
α angle
61.19
°
β angle
89.26
°
γ angle
88.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAgF6
Re
1.00 · 12.5%
Ag
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-2.2023
eV/atom
Corrected total energy
-41.4408
eV
Raw total energy
-41.4408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.2290
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

ReAgF6

Computed at

2025-07-01 02:11:14

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: agm076136319).

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 agm076136319
data_agm076136319
_cell_length_a     5.26289
_cell_length_b     5.31933
_cell_length_c     5.46935
_cell_angle_alpha  61.19215
_cell_angle_beta   89.26393
_cell_angle_gamma  88.43646
_cell_volume       134.11544
_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 0.59376 0.24019 0.73782 1.00000
  Ag1 Ag 0.09352 0.56786 0.08501 1.00000
  F1 F 0.81348 0.94667 0.73468 1.00000
  F2 F 0.80431 0.24010 0.02273 1.00000
  F3 F 0.37404 0.53622 0.73606 1.00000
  F4 F 0.38380 0.23464 0.45516 1.00000
  F5 F 0.38301 0.95714 0.02144 1.00000
  F6 F 0.80408 0.52719 0.45709 1.00000
Get direct link