Navigation

HEAS Data Platform · Materials Science Database

CsRb2MoF6

Alexandria ALEX

Alex-ID: agm087208877 · Space group: P-1 (#2)

Basic Information

Formula
CsRb2MoF6
Alex-ID
agm087208877
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.96
ų
Cell a
6.8548
Å
Cell b
6.7200
Å
Cell c
6.5968
Å
α angle
119.59
°
β angle
118.00
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2MoF6
Cs
1.00 · 10.0%
Rb
2.00 · 20.0%
Mo
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-3.0023
eV/atom
Corrected total energy
-52.1690
eV
Raw total energy
-48.6380
eV

Electronic Structure

Indirect band gap
3.5138
eV
Direct band gap
3.5805
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cs2RbMoF6 Rb3MoF6

Computed at

2025-03-20 09:16:48

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: agm087208877).

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 agm087208877
data_agm087208877
_cell_length_a     6.85481
_cell_length_b     6.71998
_cell_length_c     6.59682
_cell_angle_alpha  119.58688
_cell_angle_beta   117.99955
_cell_angle_gamma  90.27802
_cell_volume       221.96497
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.77874 0.25035 0.51381 1.00000
  Rb2 Rb 0.22126 0.74965 0.48619 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  F1 F 0.13633 0.14339 0.85479 1.00000
  F2 F 0.86367 0.85661 0.14521 1.00000
  F3 F 0.68139 0.81548 0.60962 1.00000
  F4 F 0.31861 0.18452 0.39038 1.00000
  F5 F 0.87807 0.29622 0.14481 1.00000
  F6 F 0.12193 0.70378 0.85519 1.00000
Get direct link