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Cs4K2ScFeF12

Alexandria ALEX

Alex-ID: agm011233962 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs4K2ScFeF12
Alex-ID
agm011233962
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
434.29
ų
Cell a
12.3760
Å
Cell b
12.3760
Å
Cell c
12.3760
Å
α angle
30.56
°
β angle
30.56
°
γ angle
30.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4K2ScFeF12
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Sc
1.00 · 5.0%
Fe
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-3.2831
eV/atom
Corrected total energy
-103.1320
eV
Raw total energy
-100.3990
eV

Electronic Structure

Indirect band gap
4.0669
eV
Direct band gap
4.0684
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9992
μB

Additional Information

Prototype ID

ABC2D4E12_18_spg166

Decomposition

K3FeF6 Cs3FeF6 Cs2KScF6

Computed at

2024-05-08 02:51:23.282428

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: agm011233962).

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 agm011233962
data_agm011233962
_cell_length_a     12.37604
_cell_length_b     12.37604
_cell_length_c     12.37604
_cell_angle_alpha  30.55502
_cell_angle_beta   30.55502
_cell_angle_gamma  30.55502
_cell_volume       434.29490
_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 0.29381 0.29381 0.29381 1.00000
  Cs2 Cs 0.70619 0.70619 0.70619 1.00000
  Cs3 Cs 0.13637 0.13637 0.13637 1.00000
  Cs4 Cs 0.86363 0.86363 0.86363 1.00000
  K1 K 0.40808 0.40808 0.40808 1.00000
  K2 K 0.59192 0.59192 0.59192 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  F1 F 0.60958 0.60958 0.18315 1.00000
  F2 F 0.60958 0.18315 0.60958 1.00000
  F3 F 0.18315 0.60958 0.60958 1.00000
  F4 F 0.39042 0.39042 0.81685 1.00000
  F5 F 0.39042 0.81685 0.39042 1.00000
  F6 F 0.81685 0.39042 0.39042 1.00000
  F7 F 0.81821 0.81821 0.26559 1.00000
  F8 F 0.81821 0.26559 0.81821 1.00000
  F9 F 0.26559 0.81821 0.81821 1.00000
  F10 F 0.18179 0.18179 0.73441 1.00000
  F11 F 0.18179 0.73441 0.18179 1.00000
  F12 F 0.73441 0.18179 0.18179 1.00000
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