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K4Ba2O9

Alexandria ALEX

Alex-ID: agm043794232 · Space group: Cm (#8)

Basic Information

Formula
K4Ba2O9
Alex-ID
agm043794232
Elements
3
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.88
ų
Cell a
7.6678
Å
Cell b
7.6678
Å
Cell c
8.5064
Å
α angle
64.99
°
β angle
115.01
°
γ angle
138.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ba2O9
K
4.00 · 26.7%
Ba
2.00 · 13.3%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-1.7203
eV/atom
Corrected total energy
-78.6819
eV
Raw total energy
-72.3612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
10.2346
Total magnetisation
2.0831
μB

Additional Information

Prototype ID

A2B4C9_245_spg8

Decomposition

KBaO4 K2O3 BaO

Computed at

2024-12-20 06:31:42

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: agm043794232).

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 agm043794232
data_agm043794232
_cell_length_a     7.66784
_cell_length_b     7.66784
_cell_length_c     8.50645
_cell_angle_alpha  64.98562
_cell_angle_beta   115.01438
_cell_angle_gamma  138.26839
_cell_volume       296.87931
_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 0.30023 0.69977 0.91766 1.00000
  K2 K 0.97709 0.02291 0.26522 1.00000
  K3 K 0.62668 0.37332 0.55486 1.00000
  K4 K 0.97325 0.02675 0.73280 1.00000
  Ba1 Ba 0.32480 0.67520 0.39390 1.00000
  Ba2 Ba 0.60058 0.39942 0.09566 1.00000
  O1 O 0.16661 0.83339 0.04210 1.00000
  O2 O 0.42614 0.57386 0.77053 1.00000
  O3 O 0.50891 0.49109 0.71764 1.00000
  O4 O 0.11324 0.88676 0.61849 1.00000
  O5 O 0.18255 0.81745 0.54899 1.00000
  O6 O 0.76459 0.23541 0.43603 1.00000
  O7 O 0.08963 0.91037 0.10907 1.00000
  O8 O 0.46112 0.53888 0.23641 1.00000
  O9 O 0.81927 0.18073 0.32632 1.00000
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