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KRbBeF4

Alexandria ALEX

Alex-ID: agm005052136 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KRbBeF4
Alex-ID
agm005052136
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.27
ų
Cell a
5.6834
Å
Cell b
5.9730
Å
Cell c
7.6374
Å
α angle
90.00
°
β angle
108.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbBeF4
K
2.00 · 14.3%
Rb
2.00 · 14.3%
Be
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-3.3209
eV/atom
Corrected total energy
-69.4483
eV
Raw total energy
-69.4483
eV

Electronic Structure

Indirect band gap
6.6009
eV
Direct band gap
6.6157
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3652
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Rb2BeF4 K2BeF4

Computed at

2022-07-15 08:34:43.530838

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: agm005052136).

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 agm005052136
data_agm005052136
_cell_length_a     5.68341
_cell_length_b     5.97298
_cell_length_c     7.63744
_cell_angle_alpha  90.00000
_cell_angle_beta   108.91202
_cell_angle_gamma  90.00000
_cell_volume       245.27139
_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 0.80731 0.75000 0.47448 1.00000
  K2 K 0.19269 0.25000 0.52552 1.00000
  Rb1 Rb 0.67602 0.75000 0.91804 1.00000
  Rb2 Rb 0.32398 0.25000 0.08196 1.00000
  Be1 Be 0.21210 0.75000 0.29059 1.00000
  Be2 Be 0.78790 0.25000 0.70941 1.00000
  F1 F 0.95955 0.46255 0.75699 1.00000
  F2 F 0.04045 0.96255 0.24301 1.00000
  F3 F 0.04045 0.53745 0.24301 1.00000
  F4 F 0.95955 0.03745 0.75699 1.00000
  F5 F 0.40315 0.75000 0.18234 1.00000
  F6 F 0.59685 0.25000 0.81766 1.00000
  F7 F 0.34664 0.75000 0.50786 1.00000
  F8 F 0.65336 0.25000 0.49214 1.00000
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