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Rb3AsO3F2

Alexandria ALEX

Alex-ID: agm034994334 · Space group: Fmm2 (#42)

Basic Information

Formula
Rb3AsO3F2
Alex-ID
agm034994334
Elements
4
Sites
18
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
374.67
ų
Cell a
8.3243
Å
Cell b
8.1586
Å
Cell c
7.8431
Å
α angle
62.66
°
β angle
60.53
°
γ angle
56.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AsO3F2
Rb
6.00 · 33.3%
As
2.00 · 11.1%
O
6.00 · 33.3%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.3544
eV/atom
Corrected total energy
-92.9156
eV
Raw total energy
-88.7018
eV

Electronic Structure

Indirect band gap
3.5301
eV
Direct band gap
3.5700
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_27_spg42

Decomposition

Rb2AsO3F RbF

Computed at

2024-10-25 12:54:50.953433

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: agm034994334).

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 agm034994334
data_agm034994334
_cell_length_a     8.32430
_cell_length_b     8.15858
_cell_length_c     7.84307
_cell_angle_alpha  62.65680
_cell_angle_beta   60.52692
_cell_angle_gamma  56.81629
_cell_volume       374.66913
_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 0.18914 0.81086 0.81086 1.00000
  Rb2 Rb 0.81176 0.18824 0.18824 1.00000
  Rb3 Rb 0.29226 0.70774 0.31311 1.00000
  Rb4 Rb 0.68689 0.31311 0.70774 1.00000
  Rb5 Rb 0.24853 0.25147 0.25147 1.00000
  Rb6 Rb 0.74853 0.75147 0.75147 1.00000
  As1 As 0.74561 0.76526 0.25439 1.00000
  As2 As 0.23474 0.25439 0.76526 1.00000
  O1 O 0.24575 0.45963 0.75425 1.00000
  O2 O 0.70398 0.95865 0.04691 1.00000
  O3 O 0.95309 0.70954 0.29602 1.00000
  O4 O 0.54037 0.75425 0.45963 1.00000
  O5 O 0.29046 0.04691 0.95865 1.00000
  O6 O 0.04135 0.29602 0.70954 1.00000
  F1 F 0.50170 0.49830 0.01852 1.00000
  F2 F 0.98148 0.01852 0.49830 1.00000
  F3 F 0.45894 0.17410 0.54106 1.00000
  F4 F 0.82590 0.54106 0.17410 1.00000
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