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KRb2F4

Alexandria ALEX

Alex-ID: agm005995268 · Space group: Fd-3m (#227)

Basic Information

Formula
KRb2F4
Alex-ID
agm005995268
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
377.82
ų
Cell a
8.1443
Å
Cell b
8.0989
Å
Cell c
8.0989
Å
α angle
89.29
°
β angle
59.80
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2F4
K
2.00 · 14.3%
Rb
4.00 · 28.6%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-2.5249
eV/atom
Corrected total energy
-52.7877
eV
Raw total energy
-52.7877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.8898
Total magnetisation
2.0835
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

RbF3 RbF KF

Computed at

2023-09-20 05:22:38

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: agm005995268).

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 agm005995268
data_agm005995268
_cell_length_a     8.14429
_cell_length_b     8.09894
_cell_length_c     8.09889
_cell_angle_alpha  89.28936
_cell_angle_beta   59.80497
_cell_angle_gamma  59.80579
_cell_volume       377.82468
_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 0.50000 0.75024 0.24976 1.00000
  K2 K 0.00002 0.99973 0.00024 1.00000
  Rb1 Rb 0.25000 0.37501 0.62500 1.00000
  Rb2 Rb 0.75000 0.37500 0.62502 1.00000
  Rb3 Rb 0.24998 0.37503 0.12498 1.00000
  Rb4 Rb 0.74999 0.87501 0.62498 1.00000
  F1 F 0.73483 0.12939 0.87059 1.00000
  F2 F 0.76508 0.62049 0.37953 1.00000
  F3 F 0.26515 0.12942 0.87058 1.00000
  F4 F 0.73492 0.13552 0.39467 1.00000
  F5 F 0.26511 0.60532 0.86449 1.00000
  F6 F 0.23489 0.62050 0.37950 1.00000
  F7 F 0.76505 0.61462 0.85529 1.00000
  F8 F 0.23496 0.14472 0.38538 1.00000
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