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KRbMoF6

Alexandria ALEX

Alex-ID: agm062200643 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
KRbMoF6
Alex-ID
agm062200643
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
381.53
ų
Cell a
6.4289
Å
Cell b
6.4289
Å
Cell c
10.6593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbMoF6
K
2.00 · 11.1%
Rb
2.00 · 11.1%
Mo
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-3.0374
eV/atom
Corrected total energy
-97.5218
eV
Raw total energy
-90.4598
eV

Electronic Structure

Indirect band gap
2.5287
eV
Direct band gap
2.5287
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

K2MoF6 Rb2MoF6

Computed at

2024-12-26 13:32:39

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: agm062200643).

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 agm062200643
data_agm062200643
_cell_length_a     6.42889
_cell_length_b     6.42889
_cell_length_c     10.65935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       381.53388
_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
  K1 K 0.33333 0.66667 0.25000 1.00000
  K2 K 0.66667 0.33333 0.75000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.66667 0.33333 0.25000 1.00000
  Mo2 Mo 0.33333 0.66667 0.75000 1.00000
  F1 F 0.66552 0.58886 0.14228 1.00000
  F2 F 0.92334 0.33448 0.14228 1.00000
  F3 F 0.33448 0.92334 0.64228 1.00000
  F4 F 0.07666 0.66552 0.85772 1.00000
  F5 F 0.41114 0.33448 0.35772 1.00000
  F6 F 0.92334 0.58886 0.35772 1.00000
  F7 F 0.58886 0.92334 0.85772 1.00000
  F8 F 0.66552 0.07666 0.35772 1.00000
  F9 F 0.07666 0.41114 0.64228 1.00000
  F10 F 0.41114 0.07666 0.14228 1.00000
  F11 F 0.58886 0.66552 0.64228 1.00000
  F12 F 0.33448 0.41114 0.85772 1.00000
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