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KBa4F10

Alexandria ALEX

Alex-ID: agm005996224 · Space group: I4/m (#87)

Basic Information

Formula
KBa4F10
Alex-ID
agm005996224
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
311.36
ų
Cell a
6.2790
Å
Cell b
7.7100
Å
Cell c
7.7100
Å
α angle
80.46
°
β angle
65.97
°
γ angle
65.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa4F10
K
1.00 · 6.7%
Ba
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-3.7565
eV/atom
Corrected total energy
-79.3468
eV
Raw total energy
-79.3468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0957
Total magnetisation
1.4017
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

KF3 BaF2 KF

Computed at

2023-08-08 03:55:56.650133

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: agm005996224).

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 agm005996224
data_agm005996224
_cell_length_a     6.27899
_cell_length_b     7.71001
_cell_length_c     7.71001
_cell_angle_alpha  80.45572
_cell_angle_beta   65.97110
_cell_angle_gamma  65.97110
_cell_volume       311.36099
_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 0.39940 0.80124 0.39996 1.00000
  Ba2 Ba 0.79936 0.60004 0.80124 1.00000
  Ba3 Ba 0.20064 0.39996 0.19876 1.00000
  Ba4 Ba 0.60060 0.19876 0.60004 1.00000
  F1 F 0.25000 0.50000 0.50000 1.00000
  F2 F 0.64069 0.30860 0.89579 1.00000
  F3 F 0.05072 0.10421 0.30860 1.00000
  F4 F 0.46352 0.89579 0.69140 1.00000
  F5 F 0.84507 0.69140 0.10421 1.00000
  F6 F 0.35931 0.69140 0.10421 1.00000
  F7 F 0.75000 0.50000 0.50000 1.00000
  F8 F 0.15493 0.30860 0.89579 1.00000
  F9 F 0.53648 0.10421 0.30860 1.00000
  F10 F 0.94928 0.89579 0.69140 1.00000
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