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Ag7RhF12

Alexandria ALEX

Alex-ID: agm013207728 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ag7RhF12
Alex-ID
agm013207728
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
467.04
ų
Cell a
9.5843
Å
Cell b
9.5843
Å
Cell c
9.5843
Å
α angle
115.55
°
β angle
115.55
°
γ angle
115.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7RhF12
Ag
7.00 · 35.0%
Rh
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-1.4040
eV/atom
Corrected total energy
-72.4360
eV
Raw total energy
-72.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
14.4821
Total magnetisation
1.3152
μB

Additional Information

Prototype ID

AB7C12_60_spg148

Decomposition

Ag6RhF12 Ag2RhF6 AgF

Computed at

2025-01-14 13:07:18

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: agm013207728).

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 agm013207728
data_agm013207728
_cell_length_a     9.58430
_cell_length_b     9.58430
_cell_length_c     9.58430
_cell_angle_alpha  115.55117
_cell_angle_beta   115.55117
_cell_angle_gamma  115.55117
_cell_volume       467.04268
_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 0.93071 0.82852 0.25429 1.00000
  Ag2 Ag 0.17148 0.74571 0.06929 1.00000
  Ag3 Ag 0.74571 0.06929 0.17148 1.00000
  Ag4 Ag 0.50000 0.50000 0.50000 1.00000
  Ag5 Ag 0.25429 0.93071 0.82852 1.00000
  Ag6 Ag 0.82852 0.25429 0.93071 1.00000
  Ag7 Ag 0.06929 0.17148 0.74571 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.10351 0.95025 0.59958 1.00000
  F2 F 0.04975 0.40042 0.89649 1.00000
  F3 F 0.74136 0.77006 0.92940 1.00000
  F4 F 0.22994 0.07060 0.25864 1.00000
  F5 F 0.40042 0.89649 0.04975 1.00000
  F6 F 0.07060 0.25864 0.22994 1.00000
  F7 F 0.92940 0.74136 0.77006 1.00000
  F8 F 0.59958 0.10351 0.95025 1.00000
  F9 F 0.77006 0.92940 0.74136 1.00000
  F10 F 0.25864 0.22994 0.07060 1.00000
  F11 F 0.95025 0.59958 0.10351 1.00000
  F12 F 0.89649 0.04975 0.40042 1.00000
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