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KRb2LuF6

Alexandria ALEX

Alex-ID: agm078101985 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KRb2LuF6
Alex-ID
agm078101985
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
401.06
ų
Cell a
6.5129
Å
Cell b
6.6543
Å
Cell c
11.3300
Å
α angle
90.00
°
β angle
125.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2LuF6
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Lu
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6520
eV/atom
Corrected total energy
-105.2036
eV
Raw total energy
-105.2036
eV

Electronic Structure

Indirect band gap
6.3858
eV
Direct band gap
6.4048
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.4661
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

KRb2LuF6

Computed at

2025-01-09 12:01:22

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: agm078101985).

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 agm078101985
data_agm078101985
_cell_length_a     6.51293
_cell_length_b     6.65426
_cell_length_c     11.32997
_cell_angle_alpha  90.00000
_cell_angle_beta   125.23551
_cell_angle_gamma  90.00000
_cell_volume       401.06396
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.74215 0.54027 0.25197 1.00000
  Rb2 Rb 0.25785 0.45973 0.74803 1.00000
  Rb3 Rb 0.25785 0.04027 0.24803 1.00000
  Rb4 Rb 0.74215 0.95973 0.75197 1.00000
  Lu1 Lu 0.50000 0.00000 0.00000 1.00000
  Lu2 Lu 0.50000 0.50000 0.50000 1.00000
  F1 F 0.80394 0.53392 0.72165 1.00000
  F2 F 0.19606 0.46608 0.27835 1.00000
  F3 F 0.19606 0.03392 0.77835 1.00000
  F4 F 0.80394 0.96608 0.22165 1.00000
  F5 F 0.37186 0.23973 0.55016 1.00000
  F6 F 0.62814 0.76027 0.44984 1.00000
  F7 F 0.62814 0.73973 0.94984 1.00000
  F8 F 0.37186 0.26027 0.05016 1.00000
  F9 F 0.27352 0.68257 0.53693 1.00000
  F10 F 0.72648 0.31743 0.46307 1.00000
  F11 F 0.72648 0.18257 0.96307 1.00000
  F12 F 0.27352 0.81743 0.03693 1.00000
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