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Cs2KAl6F21

Alexandria ALEX

Alex-ID: agm020360799 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2KAl6F21
Alex-ID
agm020360799
Elements
4
Sites
30
Space group
R-3m (#166)
Crystal system
trigonal
Volume
440.73
ų
Cell a
10.8496
Å
Cell b
10.8496
Å
Cell c
10.8496
Å
α angle
38.31
°
β angle
38.31
°
γ angle
38.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KAl6F21
Cs
2.00 · 6.7%
K
1.00 · 3.3%
Al
6.00 · 20.0%
F
21.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.7653
eV/atom
Corrected total energy
-168.0803
eV
Raw total energy
-168.0803
eV

Electronic Structure

Indirect band gap
7.0633
eV
Direct band gap
7.0633
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6D21_1_spg5

Decomposition

Cs2KAl6F21

Computed at

2024-11-15 15:11:04.091695

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: agm020360799).

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 agm020360799
data_agm020360799
_cell_length_a     10.84960
_cell_length_b     10.84960
_cell_length_c     10.84960
_cell_angle_alpha  38.30540
_cell_angle_beta   38.30540
_cell_angle_gamma  38.30540
_cell_volume       440.72512
_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 0.63379 0.63379 0.63379 1.00000
  Cs2 Cs 0.36621 0.36621 0.36621 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.93812 0.44178 0.93812 1.00000
  Al2 Al 0.06188 0.06188 0.55822 1.00000
  Al3 Al 0.93812 0.93812 0.44178 1.00000
  Al4 Al 0.44178 0.93812 0.93812 1.00000
  Al5 Al 0.55822 0.06188 0.06188 1.00000
  Al6 Al 0.06188 0.55822 0.06188 1.00000
  F1 F 0.60661 0.12532 0.12532 1.00000
  F2 F 0.39339 0.87468 0.87468 1.00000
  F3 F 0.65113 0.02396 0.65113 1.00000
  F4 F 0.34887 0.34887 0.97604 1.00000
  F5 F 0.34887 0.97604 0.34887 1.00000
  F6 F 0.00000 0.50000 0.00000 1.00000
  F7 F 0.22883 0.86157 0.22883 1.00000
  F8 F 0.12532 0.12532 0.60661 1.00000
  F9 F 0.97604 0.34887 0.34887 1.00000
  F10 F 0.86157 0.22883 0.22883 1.00000
  F11 F 0.77117 0.77117 0.13843 1.00000
  F12 F 0.50000 0.00000 0.00000 1.00000
  F13 F 0.87468 0.87468 0.39339 1.00000
  F14 F 0.77117 0.13843 0.77117 1.00000
  F15 F 0.87468 0.39339 0.87468 1.00000
  F16 F 0.13843 0.77117 0.77117 1.00000
  F17 F 0.65113 0.65113 0.02396 1.00000
  F18 F 0.22883 0.22883 0.86157 1.00000
  F19 F 0.02396 0.65113 0.65113 1.00000
  F20 F 0.00000 0.00000 0.50000 1.00000
  F21 F 0.12532 0.60661 0.12532 1.00000
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