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KAcBe2F8

Alexandria ALEX

Alex-ID: agm004875667 · Space group: C2/m (#12)

Basic Information

Formula
KAcBe2F8
Alex-ID
agm004875667
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.18
ų
Cell a
4.9836
Å
Cell b
4.9836
Å
Cell c
8.6543
Å
α angle
88.89
°
β angle
88.89
°
γ angle
67.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAcBe2F8
K
1.00 · 8.3%
Ac
1.00 · 8.3%
Be
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-3.7881
eV/atom
Corrected total energy
-69.4842
eV
Raw total energy
-69.4842
eV

Electronic Structure

Indirect band gap
6.0769
eV
Direct band gap
6.0769
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1664
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

KBeF3 AcF3 BeF2

Computed at

2022-08-10 09:11:57.068638

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: agm004875667).

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 agm004875667
data_agm004875667
_cell_length_a     4.98364
_cell_length_b     4.98364
_cell_length_c     8.65433
_cell_angle_alpha  88.88669
_cell_angle_beta   88.88669
_cell_angle_gamma  67.95810
_cell_volume       199.17962
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.60975 0.60975 0.23758 1.00000
  Be2 Be 0.39025 0.39025 0.76242 1.00000
  F1 F 0.72970 0.26390 0.77680 1.00000
  F2 F 0.70770 0.70770 0.06875 1.00000
  F3 F 0.70955 0.70955 0.37781 1.00000
  F4 F 0.29045 0.29045 0.62219 1.00000
  F5 F 0.29230 0.29230 0.93125 1.00000
  F6 F 0.26390 0.72970 0.77680 1.00000
  F7 F 0.73610 0.27030 0.22320 1.00000
  F8 F 0.27030 0.73610 0.22320 1.00000
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