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Cs2KF3

Alexandria ALEX

Alex-ID: agm071229909 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs2KF3
Alex-ID
agm071229909
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,325.53
ų
Cell a
10.9849
Å
Cell b
10.9849
Å
Cell c
10.9849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KF3
Cs
8.00 · 33.3%
K
4.00 · 16.7%
F
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-2.7208
eV/atom
Corrected total energy
-93.6060
eV
Raw total energy
-93.6060
eV

Electronic Structure

Indirect band gap
3.9424
eV
Direct band gap
3.9448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.8141
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

KF CsF

Computed at

2024-08-06 15:32:01.462946

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: agm071229909).

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 agm071229909
data_agm071229909
_cell_length_a     10.98490
_cell_length_b     10.98490
_cell_length_c     10.98490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1325.52677
_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 0.99611 0.99611 0.99611 1.00000
  Cs2 Cs 0.50389 0.00389 0.49611 1.00000
  Cs3 Cs 0.00389 0.49611 0.50389 1.00000
  Cs4 Cs 0.49611 0.50389 0.00389 1.00000
  Cs5 Cs 0.24611 0.74611 0.75389 1.00000
  Cs6 Cs 0.25389 0.25389 0.25389 1.00000
  Cs7 Cs 0.74611 0.75389 0.24611 1.00000
  Cs8 Cs 0.75389 0.24611 0.74611 1.00000
  K1 K 0.62500 0.62500 0.62500 1.00000
  K2 K 0.87500 0.37500 0.12500 1.00000
  K3 K 0.37500 0.12500 0.87500 1.00000
  K4 K 0.12500 0.87500 0.37500 1.00000
  F1 F 0.12500 0.71429 0.53571 1.00000
  F2 F 0.37500 0.28571 0.03571 1.00000
  F3 F 0.87500 0.21429 0.96429 1.00000
  F4 F 0.62500 0.78571 0.46429 1.00000
  F5 F 0.53571 0.12500 0.71429 1.00000
  F6 F 0.03571 0.37500 0.28571 1.00000
  F7 F 0.96429 0.87500 0.21429 1.00000
  F8 F 0.46429 0.62500 0.78571 1.00000
  F9 F 0.71429 0.53571 0.12500 1.00000
  F10 F 0.28571 0.03571 0.37500 1.00000
  F11 F 0.21429 0.96429 0.87500 1.00000
  F12 F 0.78571 0.46429 0.62500 1.00000
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