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KRb2YF6

Alexandria ALEX

Alex-ID: agm003224751 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KRb2YF6
Alex-ID
agm003224751
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
455.72
ų
Cell a
7.3666
Å
Cell b
6.7048
Å
Cell c
9.4712
Å
α angle
76.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2YF6
F
12.00 · 60.0%
K
2.00 · 10.0%
Rb
4.00 · 20.0%
Y
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-3.5230
eV/atom
Corrected total energy
-106.5079
eV
Raw total energy
-106.5079
eV

Electronic Structure

Indirect band gap
5.7229
eV
Direct band gap
5.7437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4058
μB

Additional Information

Prototype ID

ABC2D6_313_spg14

Decomposition

KRb2YF6

Computed at

2021-12-07 19:07:49.700506

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: agm003224751).

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 agm003224751
data_agm003224751
_cell_length_a     7.36658
_cell_length_b     6.70481
_cell_length_c     9.47115
_cell_angle_alpha  76.95662
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.72466
_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
  F1 F 0.99921 0.03108 0.22330 1.00000
  F2 F 0.49921 0.96892 0.27670 1.00000
  F3 F 0.00079 0.96892 0.77670 1.00000
  F4 F 0.50079 0.03108 0.72330 1.00000
  F5 F 0.20555 0.75000 0.05604 1.00000
  F6 F 0.70555 0.25000 0.44396 1.00000
  F7 F 0.79445 0.25000 0.94396 1.00000
  F8 F 0.29445 0.75000 0.55604 1.00000
  F9 F 0.20885 0.24627 0.94491 1.00000
  F10 F 0.70885 0.75373 0.55509 1.00000
  F11 F 0.79115 0.75373 0.05509 1.00000
  F12 F 0.29115 0.24627 0.44491 1.00000
  K1 K 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.00000 1.00000
  Rb1 Rb 0.99169 0.43273 0.22250 1.00000
  Rb2 Rb 0.49169 0.56727 0.27750 1.00000
  Rb3 Rb 0.00831 0.56727 0.77750 1.00000
  Rb4 Rb 0.50831 0.43273 0.72250 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
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