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RbSeF3

Alexandria ALEX

Alex-ID: agm005751804 · Space group: P-1 (#2)

Basic Information

Formula
RbSeF3
Alex-ID
agm005751804
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.83
ų
Cell a
4.4451
Å
Cell b
6.5837
Å
Cell c
8.6092
Å
α angle
63.58
°
β angle
75.81
°
γ angle
91.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSeF3
Rb
2.00 · 20.0%
Se
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-2.2117
eV/atom
Corrected total energy
-39.5569
eV
Raw total energy
-39.5569
eV

Electronic Structure

Indirect band gap
1.8446
eV
Direct band gap
1.8488
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5228_spg2

Decomposition

Rb2SeF6 Se

Computed at

2023-07-03 21:42:45.537232

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: agm005751804).

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 agm005751804
data_agm005751804
_cell_length_a     4.44508
_cell_length_b     6.58369
_cell_length_c     8.60917
_cell_angle_alpha  63.57540
_cell_angle_beta   75.81304
_cell_angle_gamma  91.83830
_cell_volume       215.83283
_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 0.85462 0.63412 0.40849 1.00000
  Rb2 Rb 0.51726 0.38470 0.03677 1.00000
  Se1 Se 0.37322 0.02287 0.57740 1.00000
  Se2 Se 0.99866 0.99595 0.86786 1.00000
  F1 F 0.99854 0.06576 0.06614 1.00000
  F2 F 0.92950 0.30723 0.74227 1.00000
  F3 F 0.44238 0.71158 0.70300 1.00000
  F4 F 0.32709 0.34172 0.41213 1.00000
  F5 F 0.04478 0.67709 0.03314 1.00000
  F6 F 0.37335 0.95307 0.37911 1.00000
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