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RbTiAgF6

Alexandria ALEX

Alex-ID: agm063737149 · Space group: Imma (#74)

Basic Information

Formula
RbTiAgF6
Alex-ID
agm063737149
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
316.01
ų
Cell a
7.6428
Å
Cell b
7.6428
Å
Cell c
7.6636
Å
α angle
60.13
°
β angle
119.87
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTiAgF6
Rb
2.00 · 11.1%
Ti
2.00 · 11.1%
Ag
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-3.0654
eV/atom
Corrected total energy
-95.6510
eV
Raw total energy
-95.6510
eV

Electronic Structure

Indirect band gap
0.9005
eV
Direct band gap
0.9005
eV
DOS at Fermi level
-0.0769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_678_spg2

Decomposition

RbTiAgF6

Computed at

2025-03-04 14:07:38

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: agm063737149).

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 agm063737149
data_agm063737149
_cell_length_a     7.64281
_cell_length_b     7.64281
_cell_length_c     7.66363
_cell_angle_alpha  60.13353
_cell_angle_beta   119.86647
_cell_angle_gamma  120.47880
_cell_volume       316.00694
_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 0.87216 0.12784 0.62165 1.00000
  Rb2 Rb 0.12784 0.87216 0.37835 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  F1 F 0.55031 0.44969 0.79992 1.00000
  F2 F 0.85836 0.14164 0.11020 1.00000
  F3 F 0.78907 0.55584 0.56759 1.00000
  F4 F 0.44394 0.21090 0.16399 1.00000
  F5 F 0.44416 0.21093 0.56759 1.00000
  F6 F 0.78910 0.55606 0.16399 1.00000
  F7 F 0.44969 0.55031 0.20008 1.00000
  F8 F 0.14164 0.85836 0.88980 1.00000
  F9 F 0.21093 0.44416 0.43241 1.00000
  F10 F 0.55606 0.78910 0.83601 1.00000
  F11 F 0.55584 0.78907 0.43241 1.00000
  F12 F 0.21090 0.44394 0.83601 1.00000
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