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HEAS Data Platform · Materials Science Database

Rb2MoCl5F

Alexandria ALEX

Alex-ID: agm005167889 · Space group: I4mm (#107)

Basic Information

Formula
Rb2MoCl5F
Alex-ID
agm005167889
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
264.84
ų
Cell a
7.1333
Å
Cell b
7.1333
Å
Cell c
7.1333
Å
α angle
94.02
°
β angle
117.71
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MoCl5F
Rb
2.00 · 22.2%
Mo
1.00 · 11.1%
Cl
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.9734
eV/atom
Corrected total energy
-38.2169
eV
Raw total energy
-34.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9020
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Rb2MoCl6 Rb2Mo(Cl2F)2

Computed at

2023-01-20 22:46:59.009460

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: agm005167889).

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 agm005167889
data_agm005167889
_cell_length_a     7.13327
_cell_length_b     7.13327
_cell_length_c     7.13327
_cell_angle_alpha  94.01746
_cell_angle_beta   117.70827
_cell_angle_gamma  117.70827
_cell_volume       264.84240
_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 0.50000 0.24480 0.74480 1.00000
  Rb2 Rb 0.50000 0.74480 0.24480 1.00000
  Mo1 Mo 0.00000 0.99627 0.99627 1.00000
  Cl1 Cl 0.46802 0.22839 0.22839 1.00000
  Cl2 Cl 0.53198 0.76038 0.76038 1.00000
  Cl3 Cl 0.00000 0.76038 0.22839 1.00000
  Cl4 Cl 0.00000 0.22839 0.76038 1.00000
  Cl5 Cl 1.00000 0.24264 0.24264 1.00000
  F1 F 0.00000 0.79400 0.79400 1.00000
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