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K2Rb4MnSnF12

Alexandria ALEX

Alex-ID: agm011363395 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Rb4MnSnF12
Alex-ID
agm011363395
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
434.91
ų
Cell a
12.6888
Å
Cell b
12.6888
Å
Cell c
12.6888
Å
α angle
29.37
°
β angle
29.37
°
γ angle
29.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb4MnSnF12
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Mn
1.00 · 5.0%
Sn
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-2.9587
eV/atom
Corrected total energy
-95.4680
eV
Raw total energy
-93.7872
eV

Electronic Structure

Indirect band gap
1.8045
eV
Direct band gap
1.8055
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

Rb2SnF6 Rb2MnF4 KF

Computed at

2024-05-02 17:38:27.619028

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: agm011363395).

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 agm011363395
data_agm011363395
_cell_length_a     12.68884
_cell_length_b     12.68884
_cell_length_c     12.68884
_cell_angle_alpha  29.37092
_cell_angle_beta   29.37092
_cell_angle_gamma  29.37092
_cell_volume       434.91155
_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 0.40764 0.40764 0.40764 1.00000
  K2 K 0.59236 0.59236 0.59236 1.00000
  Rb1 Rb 0.30988 0.30988 0.30988 1.00000
  Rb2 Rb 0.69012 0.69012 0.69012 1.00000
  Rb3 Rb 0.10411 0.10411 0.10411 1.00000
  Rb4 Rb 0.89589 0.89589 0.89589 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.61182 0.61182 0.17726 1.00000
  F2 F 0.61182 0.17726 0.61182 1.00000
  F3 F 0.17726 0.61182 0.61182 1.00000
  F4 F 0.38818 0.38818 0.82274 1.00000
  F5 F 0.38818 0.82274 0.38818 1.00000
  F6 F 0.82274 0.38818 0.38818 1.00000
  F7 F 0.81140 0.81140 0.27047 1.00000
  F8 F 0.81140 0.27047 0.81140 1.00000
  F9 F 0.27047 0.81140 0.81140 1.00000
  F10 F 0.18860 0.18860 0.72953 1.00000
  F11 F 0.18860 0.72953 0.18860 1.00000
  F12 F 0.72953 0.18860 0.18860 1.00000
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