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KRb2MoF6

Alexandria ALEX

Alex-ID: agm004927770 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KRb2MoF6
Alex-ID
agm004927770
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
436.14
ų
Cell a
6.3675
Å
Cell b
6.3675
Å
Cell c
12.9536
Å
α angle
75.77
°
β angle
75.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2MoF6
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Mo
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-2.9880
eV/atom
Corrected total energy
-104.5431
eV
Raw total energy
-97.4811
eV

Electronic Structure

Indirect band gap
3.4852
eV
Direct band gap
3.5452
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_629_spg166

Decomposition

KRb2MoF6

Computed at

2022-07-23 03:22:09.285399

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: agm004927770).

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 agm004927770
data_agm004927770
_cell_length_a     6.36751
_cell_length_b     6.36751
_cell_length_c     12.95360
_cell_angle_alpha  75.77198
_cell_angle_beta   75.77198
_cell_angle_gamma  60.00000
_cell_volume       436.13962
_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 0.58966 0.58966 0.23103 1.00000
  K2 K 0.41034 0.41034 0.76897 1.00000
  Rb1 Rb 0.85717 0.85717 0.42850 1.00000
  Rb2 Rb 0.14283 0.14283 0.57150 1.00000
  Rb3 Rb 0.69486 0.69486 0.91543 1.00000
  Rb4 Rb 0.30514 0.30514 0.08457 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.50000 0.50000 1.00000
  F1 F 0.84077 0.37903 0.40118 1.00000
  F2 F 0.37903 0.84077 0.40118 1.00000
  F3 F 0.37903 0.37903 0.40118 1.00000
  F4 F 0.15923 0.62097 0.59882 1.00000
  F5 F 0.62097 0.15923 0.59882 1.00000
  F6 F 0.62097 0.62097 0.59882 1.00000
  F7 F 0.71360 0.19052 0.90536 1.00000
  F8 F 0.19052 0.71360 0.90536 1.00000
  F9 F 0.19052 0.19052 0.90536 1.00000
  F10 F 0.28640 0.80948 0.09464 1.00000
  F11 F 0.80948 0.28640 0.09464 1.00000
  F12 F 0.80948 0.80948 0.09464 1.00000
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