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KBaBe2F8

Alexandria ALEX

Alex-ID: agm004875665 · Space group: C2/m (#12)

Basic Information

Formula
KBaBe2F8
Alex-ID
agm004875665
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.32
ų
Cell a
4.8276
Å
Cell b
4.8276
Å
Cell c
8.5002
Å
α angle
100.36
°
β angle
100.36
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaBe2F8
K
1.00 · 8.3%
Ba
1.00 · 8.3%
Be
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-3.3670
eV/atom
Corrected total energy
-62.2452
eV
Raw total energy
-62.2452
eV

Electronic Structure

Indirect band gap
0.6760
eV
Direct band gap
0.6760
eV
DOS at Fermi level
-0.4398
Total magnetisation
1.1704
μB

Additional Information

Prototype ID

ABC2D8_348_spg12

Decomposition

KBeF3 KF3 BaBeF4 BeF2

Computed at

2022-08-10 09:07:47.330239

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: agm004875665).

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 agm004875665
data_agm004875665
_cell_length_a     4.82757
_cell_length_b     4.82757
_cell_length_c     8.50019
_cell_angle_alpha  100.35966
_cell_angle_beta   100.35966
_cell_angle_gamma  71.62850
_cell_volume       183.32324
_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 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.51066 0.51066 0.24715 1.00000
  Be2 Be 0.48934 0.48934 0.75285 1.00000
  F1 F 0.82409 0.36271 0.76352 1.00000
  F2 F 0.60810 0.60810 0.09344 1.00000
  F3 F 0.65317 0.65317 0.40850 1.00000
  F4 F 0.34683 0.34683 0.59150 1.00000
  F5 F 0.39190 0.39190 0.90656 1.00000
  F6 F 0.36271 0.82409 0.76352 1.00000
  F7 F 0.63729 0.17591 0.23648 1.00000
  F8 F 0.17591 0.63729 0.23648 1.00000
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