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RbAs2F

Alexandria ALEX

Alex-ID: agm002824924 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbAs2F
Alex-ID
agm002824924
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
261.13
ų
Cell a
4.6087
Å
Cell b
4.6087
Å
Cell c
12.7192
Å
α angle
79.56
°
β angle
79.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs2F
As
4.00 · 50.0%
Rb
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7180
eV/atom
Formation energy
-0.7281
eV/atom
Corrected total energy
-29.1988
eV
Raw total energy
-29.1988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.9167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

As RbF

Computed at

2016-03-14 17:44:53

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: agm002824924).

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 agm002824924
data_agm002824924
_cell_length_a     4.60865
_cell_length_b     4.60865
_cell_length_c     12.71922
_cell_angle_alpha  79.56215
_cell_angle_beta   79.56215
_cell_angle_gamma  90.00000
_cell_volume       261.13455
_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
  As1 As 0.37491 0.12500 0.25000 1.00000
  As2 As 0.37509 0.62500 0.25000 1.00000
  As3 As 0.37500 0.62509 0.75000 1.00000
  As4 As 0.87500 0.62491 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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