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Rb4ClF3

Alexandria ALEX

Alex-ID: agm006010804 · Space group: Cmmm (#65)

Basic Information

Formula
Rb4ClF3
Alex-ID
agm006010804
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
216.19
ų
Cell a
4.2074
Å
Cell b
7.3767
Å
Cell c
7.3793
Å
α angle
70.72
°
β angle
89.84
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4ClF3
F
3.00 · 37.5%
Rb
4.00 · 50.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-2.6872
eV/atom
Corrected total energy
-30.8837
eV
Raw total energy
-30.8837
eV

Electronic Structure

Indirect band gap
5.0083
eV
Direct band gap
5.0083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2836
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

RbCl RbF

Computed at

2023-09-24 13:14:06.015401

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: agm006010804).

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 agm006010804
data_agm006010804
_cell_length_a     4.20738
_cell_length_b     7.37669
_cell_length_c     7.37932
_cell_angle_alpha  70.72468
_cell_angle_beta   89.84485
_cell_angle_gamma  89.84497
_cell_volume       216.18852
_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
  F1 F 0.49995 0.00009 0.50001 1.00000
  F2 F 0.99996 0.00011 0.00001 1.00000
  F3 F 0.99996 0.50009 0.49996 1.00000
  Rb1 Rb 0.99996 0.77591 0.72417 1.00000
  Rb2 Rb 0.50100 0.76174 0.26158 1.00000
  Rb3 Rb 0.99996 0.22432 0.27578 1.00000
  Rb4 Rb 0.49891 0.23855 0.73829 1.00000
  Cl1 Cl 0.49996 0.50011 0.99997 1.00000
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