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KReF8

Alexandria ALEX

Alex-ID: agm024282627 · Space group: P2_1/m (#11)

Basic Information

Formula
KReF8
Alex-ID
agm024282627
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
290.88
ų
Cell a
5.1755
Å
Cell b
7.1882
Å
Cell c
7.8190
Å
α angle
89.73
°
β angle
90.09
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KReF8
K
2.00 · 10.0%
Re
2.00 · 10.0%
F
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5929
eV/atom
Corrected total energy
-101.6872
eV
Raw total energy
-101.6872
eV

Electronic Structure

Indirect band gap
1.6875
eV
Direct band gap
1.7143
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_382_spg85

Decomposition

KReF8

Computed at

2025-03-22 07:32:27

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: agm024282627).

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 agm024282627
data_agm024282627
_cell_length_a     5.17552
_cell_length_b     7.18818
_cell_length_c     7.81899
_cell_angle_alpha  89.73022
_cell_angle_beta   90.08606
_cell_angle_gamma  90.13569
_cell_volume       290.88181
_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 0.48470 0.74798 0.74984 1.00000
  K2 K 0.51530 0.25202 0.25016 1.00000
  Re1 Re 0.11085 0.75024 0.24984 1.00000
  Re2 Re 0.88915 0.24976 0.75016 1.00000
  F1 F 0.07853 0.01655 0.75138 1.00000
  F2 F 0.06394 0.48978 0.74979 1.00000
  F3 F 0.10405 0.25432 0.55352 1.00000
  F4 F 0.10283 0.25308 0.94782 1.00000
  F5 F 0.31044 0.91084 0.39883 1.00000
  F6 F 0.31376 0.91084 0.10249 1.00000
  F7 F 0.32231 0.59644 0.39820 1.00000
  F8 F 0.32093 0.59638 0.10182 1.00000
  F9 F 0.68624 0.08916 0.89751 1.00000
  F10 F 0.67769 0.40356 0.60180 1.00000
  F11 F 0.67907 0.40362 0.89818 1.00000
  F12 F 0.68956 0.08916 0.60117 1.00000
  F13 F 0.89595 0.74568 0.44648 1.00000
  F14 F 0.92147 0.98345 0.24862 1.00000
  F15 F 0.93606 0.51022 0.25021 1.00000
  F16 F 0.89717 0.74692 0.05218 1.00000
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