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KYbBeF6

Alexandria ALEX

Alex-ID: agm005254205 · Space group: P2_1/m (#11)

Basic Information

Formula
KYbBeF6
Alex-ID
agm005254205
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
246.99
ų
Cell a
5.8539
Å
Cell b
6.4634
Å
Cell c
7.0921
Å
α angle
66.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYbBeF6
K
2.00 · 11.1%
Yb
2.00 · 11.1%
Be
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6001
eV/atom
Corrected total energy
-94.5580
eV
Raw total energy
-94.5580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
30.0957
Total magnetisation
-2.0598
μB

Additional Information

Prototype ID

ABCD6_7_spg11

Decomposition

KYbBeF6

Computed at

2023-05-07 12:43:25.596559

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: agm005254205).

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 agm005254205
data_agm005254205
_cell_length_a     5.85392
_cell_length_b     6.46338
_cell_length_c     7.09207
_cell_angle_alpha  66.99039
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.98769
_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 0.75000 0.93054 0.20478 1.00000
  K2 K 0.25000 0.06946 0.79522 1.00000
  Yb1 Yb 0.75000 0.61286 0.81746 1.00000
  Yb2 Yb 0.25000 0.38714 0.18254 1.00000
  Be1 Be 0.75000 0.23063 0.53809 1.00000
  Be2 Be 0.25000 0.76937 0.46191 1.00000
  F1 F 0.96574 0.23034 0.40788 1.00000
  F2 F 0.03426 0.76966 0.59212 1.00000
  F3 F 0.46574 0.76966 0.59212 1.00000
  F4 F 0.53426 0.23034 0.40788 1.00000
  F5 F 0.75000 0.43969 0.59211 1.00000
  F6 F 0.25000 0.56031 0.40789 1.00000
  F7 F 0.99825 0.32199 0.96576 1.00000
  F8 F 0.00175 0.67801 0.03424 1.00000
  F9 F 0.49825 0.67801 0.03424 1.00000
  F10 F 0.50175 0.32199 0.96576 1.00000
  F11 F 0.75000 0.01192 0.74051 1.00000
  F12 F 0.25000 0.98808 0.25949 1.00000
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